2-[(E)-2-chloroethenyl]sulfanylethanol

C4H7ClOS — CID 91750998

IUPAC2-[(E)-2-chloroethenyl]sulfanylethanol
SMILESOCCS/C=C/Cl
InChIInChI=1S/C4H7ClOS/c5-1-3-7-4-2-6/h1,3,6H,2,4H2/b3-1+
InChIKeyYXIDSJSRQIFGOB-HNQUOIGGSA-N
MW138.62 g/mol
LogP1.42
Rot. Bonds3

About 2-[(E)-2-chloroethenyl]sulfanylethanol

2-[(E)-2-chloroethenyl]sulfanylethanol (PubChem CID 91750998) has the molecular formula C4H7ClOS and a molecular weight of 138.62 g/mol. Its IUPAC name is 2-[(E)-2-chloroethenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(E)-2-chloroethenyl]sulfanylethanol
PubChem CID91750998
Molecular FormulaC4H7ClOS
Molecular Weight138.62 g/mol
Exact Mass137.99
IUPAC Name2-[(E)-2-chloroethenyl]sulfanylethanol
SMILESOCCS/C=C/Cl
InChIInChI=1S/C4H7ClOS/c5-1-3-7-4-2-6/h1,3,6H,2,4H2/b3-1+
InChIKeyYXIDSJSRQIFGOB-HNQUOIGGSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.62
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-chloroethenyl]sulfanylethanol?
The IUPAC name of 2-[(E)-2-chloroethenyl]sulfanylethanol (CID 91750998) is 2-[(E)-2-chloroethenyl]sulfanylethanol.
What is the SMILES notation for 2-[(E)-2-chloroethenyl]sulfanylethanol?
The canonical SMILES for 2-[(E)-2-chloroethenyl]sulfanylethanol is OCCS/C=C/Cl.
What is the InChIKey of 2-[(E)-2-chloroethenyl]sulfanylethanol?
The InChIKey is YXIDSJSRQIFGOB-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H7ClOS/c5-1-3-7-4-2-6/h1,3,6H,2,4H2/b3-1+.
What are the key properties of 2-[(E)-2-chloroethenyl]sulfanylethanol?
2-[(E)-2-chloroethenyl]sulfanylethanol has a molecular weight of 138.62 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-chloroethenyl]sulfanylethanol is sourced from PubChem (CID 91750998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).