Propanethiol, 3-((4-(2-isopropylphenoxy)butyl)amino)-, hydrogen sulfate (ester)

HCID 217515

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Basic information

CAS: 38920-48-8
Standard SMILES: CC(C)c1ccccc1OCCCCNCCCSS(=O)(=O)O
InChIKey: KCAPVMUYUKCPKM-UHFFFAOYSA-N
Molecular formula: C16H27NO4S2
Average molar mass: 361.5 g/mol
Monoisotopic mass: 361.13815069

Names & identifiers

Preferred name: Propanethiol, 3-((4-(2-isopropylphenoxy)butyl)amino)-, hydrogen sulfate (ester)
IUPAC: 1-propan-2-yl-2-[4-(3-sulfosulfanylpropylamino)butoxy]benzene

Names & synonyms

BRN 247856038920-48-83-((4-(2-Isopropylphenoxy)butyl)amino)propanethiol, hydrogen sulfate (ester)Propanethiol, 3-((4-(2-isopropylphenoxy)butyl)amino)-, hydrogen sulfate (ester)RefChem:374571s-[3-({4-[2-(propan-2-yl)phenoxy]butyl}amino)propyl] hydrogen sulfurothioateDTXSID80959744

Database identifiers

CAS: 38920-48-8
PubChem CID: 217515
DTXSID: DTXSID80959744

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 12
Heavy atoms: 23
Formal charge: 0
Complexity: 395

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