bis(methylsulfanyl)methanethiol

C3H8S3 — CID 19042745

IUPACbis(methylsulfanyl)methanethiol
SMILESCSC(S)SC
InChIInChI=1S/C3H8S3/c1-5-3(4)6-2/h3-4H,1-2H3
InChIKeyKOHGKZUGEWSEBR-UHFFFAOYSA-N
MW140.30 g/mol
LogP1.93
Rot. Bonds2

About bis(methylsulfanyl)methanethiol

bis(methylsulfanyl)methanethiol (PubChem CID 19042745) has the molecular formula C3H8S3 and a molecular weight of 140.30 g/mol. Its IUPAC name is bis(methylsulfanyl)methanethiol.

Molecular Properties

Compound Namebis(methylsulfanyl)methanethiol
PubChem CID19042745
Molecular FormulaC3H8S3
Molecular Weight140.30 g/mol
Exact Mass139.98
IUPAC Namebis(methylsulfanyl)methanethiol
SMILESCSC(S)SC
InChIInChI=1S/C3H8S3/c1-5-3(4)6-2/h3-4H,1-2H3
InChIKeyKOHGKZUGEWSEBR-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(methylsulfanyl)methanethiol?
The IUPAC name of bis(methylsulfanyl)methanethiol (CID 19042745) is bis(methylsulfanyl)methanethiol.
What is the SMILES notation for bis(methylsulfanyl)methanethiol?
The canonical SMILES for bis(methylsulfanyl)methanethiol is CSC(S)SC.
What is the InChIKey of bis(methylsulfanyl)methanethiol?
The InChIKey is KOHGKZUGEWSEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S3/c1-5-3(4)6-2/h3-4H,1-2H3.
What are the key properties of bis(methylsulfanyl)methanethiol?
bis(methylsulfanyl)methanethiol has a molecular weight of 140.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfanyl)methanethiol is sourced from PubChem (CID 19042745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).