2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol

C7H14O2S3 — CID 103074124

IUPAC2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCCS(C)(=O)=O
InChIInChI=1S/C7H14O2S3/c1-7(5-10)6-11-3-4-12(2,8)9/h10H,1,3-6H2,2H3
InChIKeyWAKDCJNXELKCGW-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.25
Rot. Bonds6

About 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol

2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol (PubChem CID 103074124) has the molecular formula C7H14O2S3 and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol
PubChem CID103074124
Molecular FormulaC7H14O2S3
Molecular Weight226.39 g/mol
Exact Mass226.02
IUPAC Name2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CSCCS(C)(=O)=O
InChIInChI=1S/C7H14O2S3/c1-7(5-10)6-11-3-4-12(2,8)9/h10H,1,3-6H2,2H3
InChIKeyWAKDCJNXELKCGW-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol (CID 103074124) is 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol is C=C(CS)CSCCS(C)(=O)=O.
What is the InChIKey of 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol?
The InChIKey is WAKDCJNXELKCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S3/c1-7(5-10)6-11-3-4-12(2,8)9/h10H,1,3-6H2,2H3.
What are the key properties of 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol?
2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol has a molecular weight of 226.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfanylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103074124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).