4-(Phenylsulfanyl)butan-1-ol

HCID 283798

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5851-37-6
Standard SMILES: OCCCCSc1ccccc1
InChIKey: ITSYUNYCTVPVRJ-UHFFFAOYSA-N
Molecular formula: C10H14OS
Average molar mass: 182.28 g/mol
Monoisotopic mass: 182.07653624

Names & identifiers

Preferred name: 4-(Phenylsulfanyl)butan-1-ol
IUPAC: 4-phenylsulfanylbutan-1-ol

Names & synonyms

5851-37-64-(phenylsulfanyl)butan-1-ol4-phenylsulfanylbutan-1-ol4-(Phenylthio)-1-butanolNSC1390044-(phenylthio)butan-1-olSCHEMBL96806SCHEMBL96807SCHEMBL6276055DTXSID60300790ITSYUNYCTVPVRJ-UHFFFAOYSA-NNSC-139004

Show more names

DS-005497

Database identifiers

CAS: 5851-37-6
PubChem CID: 283798
DTXSID: DTXSID60300790
Nikkaji: J427.639F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 45.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 100

Related reactions

5 records

New reaction record

HRID 4210As productuspto-grants-1988_02

HRID 160298As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 745178As productuspto-grants-1986_07

HRID 1539022As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2108114As reactantuspto-grants-1990_06

Compound notes

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