2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol

C10H14S3 — CID 87792437

IUPAC2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol
SMILESCSc1ccc(CCS)cc1SC
InChIInChI=1S/C10H14S3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyVGIJOZGFCYZILF-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.60
Rot. Bonds4

About 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol

2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol (PubChem CID 87792437) has the molecular formula C10H14S3 and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol.

Molecular Properties

Compound Name2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol
PubChem CID87792437
Molecular FormulaC10H14S3
Molecular Weight230.42 g/mol
Exact Mass230.03
IUPAC Name2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol
SMILESCSc1ccc(CCS)cc1SC
InChIInChI=1S/C10H14S3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
InChIKeyVGIJOZGFCYZILF-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol?
The IUPAC name of 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol (CID 87792437) is 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol.
What is the SMILES notation for 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol?
The canonical SMILES for 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol is CSc1ccc(CCS)cc1SC.
What is the InChIKey of 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol?
The InChIKey is VGIJOZGFCYZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3.
What are the key properties of 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol?
2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol has a molecular weight of 230.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol is sourced from PubChem (CID 87792437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).