3-(Benzylsulfanyl)-2-methylpropanoic acid

HCID 10856751
NotesReactions

Completing data — usually done within a minute

Substructure searchFind similar structures

Basic information

CAS
106664-91-9
Standard SMILES
CC(CSCc1ccccc1)C(=O)O
InChIKey
KARSURQOGRNRLB-UHFFFAOYSA-N
Molecular formula
C11H14O2S
Average molar mass
210.29 g/mol
Monoisotopic mass
210.07145069

Names & identifiers

Preferred name
3-(Benzylsulfanyl)-2-methylpropanoic acid
IUPAC
3-benzylsulfanyl-2-methylpropanoic acid

Names & synonyms

3-(benzylsulfanyl)-2-methylpropanoic acid106664-91-9Propanoic acid, 2-methyl-3-[(phenylmethyl)thio]-3-benzylsulfanyl-2-methylpropanoic acid3-BENZYLTHIO-2-METHYLPROPIONIC ACIDSCHEMBL1741031DTXSID40446069KARSURQOGRNRLB-UHFFFAOYSA-NGEA664913-benzylthio-2-methyl propanoic acidAKOS0095694723-(benzylsulfanyl)-2-methylpropanoicacid
Show more names
DB-365603EN300-114216G23120Z431541728

Database identifiers

CAS
106664-91-9
PubChem CID
10856751
DTXSID
DTXSID40446069
EC Number
173-262-8
Nikkaji
J2.284.692B

Properties

Computed structural propertiesFilling in

XLogP
2.4
Topological polar surface area
62.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
14

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Related reactions

1 records
New reaction record

Compound notes

Loading…