2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol

C11H15ClO2S2 — CID 45276585

IUPAC2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO2S2/c12-10-3-1-9(2-4-10)11(15-7-5-13)16-8-6-14/h1-4,11,13-14H,5-8H2
InChIKeyDBIOSIMVITUMPR-UHFFFAOYSA-N
MW278.83 g/mol
LogP2.79
Rot. Bonds7

About 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol

2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol (PubChem CID 45276585) has the molecular formula C11H15ClO2S2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
PubChem CID45276585
Molecular FormulaC11H15ClO2S2
Molecular Weight278.83 g/mol
Exact Mass278.02
IUPAC Name2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol
SMILESOCCSC(SCCO)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO2S2/c12-10-3-1-9(2-4-10)11(15-7-5-13)16-8-6-14/h1-4,11,13-14H,5-8H2
InChIKeyDBIOSIMVITUMPR-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The IUPAC name of 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol (CID 45276585) is 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol.
What is the SMILES notation for 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The canonical SMILES for 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol is OCCSC(SCCO)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
The InChIKey is DBIOSIMVITUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S2/c12-10-3-1-9(2-4-10)11(15-7-5-13)16-8-6-14/h1-4,11,13-14H,5-8H2.
What are the key properties of 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol?
2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol has a molecular weight of 278.83 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-(2-hydroxyethylsulfanyl)methyl]sulfanylethanol is sourced from PubChem (CID 45276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).