(4-methyl-1,3-dithiolan-2-yl)methanethiol

C5H10S3 — CID 18522623

IUPAC(4-methyl-1,3-dithiolan-2-yl)methanethiol
SMILESCC1CSC(CS)S1
InChIInChI=1S/C5H10S3/c1-4-3-7-5(2-6)8-4/h4-6H,2-3H2,1H3
InChIKeyFTFJRVOODZULMY-UHFFFAOYSA-N
MW166.34 g/mol
LogP2.11
Rot. Bonds1

About (4-methyl-1,3-dithiolan-2-yl)methanethiol

(4-methyl-1,3-dithiolan-2-yl)methanethiol (PubChem CID 18522623) has the molecular formula C5H10S3 and a molecular weight of 166.34 g/mol. Its IUPAC name is (4-methyl-1,3-dithiolan-2-yl)methanethiol.

Molecular Properties

Compound Name(4-methyl-1,3-dithiolan-2-yl)methanethiol
PubChem CID18522623
Molecular FormulaC5H10S3
Molecular Weight166.34 g/mol
Exact Mass165.99
IUPAC Name(4-methyl-1,3-dithiolan-2-yl)methanethiol
SMILESCC1CSC(CS)S1
InChIInChI=1S/C5H10S3/c1-4-3-7-5(2-6)8-4/h4-6H,2-3H2,1H3
InChIKeyFTFJRVOODZULMY-UHFFFAOYSA-N
XLogP2.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.34
LogP ≤ 52.11
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 (4-methyl-1,3-dithiolan-2-yl)methanethiol?
The IUPAC name of (4-methyl-1,3-dithiolan-2-yl)methanethiol (CID 18522623) is (4-methyl-1,3-dithiolan-2-yl)methanethiol.
What is the SMILES notation for (4-methyl-1,3-dithiolan-2-yl)methanethiol?
The canonical SMILES for (4-methyl-1,3-dithiolan-2-yl)methanethiol is CC1CSC(CS)S1.
What is the InChIKey of (4-methyl-1,3-dithiolan-2-yl)methanethiol?
The InChIKey is FTFJRVOODZULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S3/c1-4-3-7-5(2-6)8-4/h4-6H,2-3H2,1H3.
What are the key properties of (4-methyl-1,3-dithiolan-2-yl)methanethiol?
(4-methyl-1,3-dithiolan-2-yl)methanethiol has a molecular weight of 166.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-dithiolan-2-yl)methanethiol is sourced from PubChem (CID 18522623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).