[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol

C6H12S4 — CID 20747834

IUPAC[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol
SMILESCSCC1CSC(CS)S1
InChIInChI=1S/C6H12S4/c1-8-3-5-4-9-6(2-7)10-5/h5-7H,2-4H2,1H3
InChIKeySXWUYBVBLXTZEF-UHFFFAOYSA-N
MW212.43 g/mol
LogP2.45
Rot. Bonds3

About [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol

[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol (PubChem CID 20747834) has the molecular formula C6H12S4 and a molecular weight of 212.43 g/mol. Its IUPAC name is [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol
PubChem CID20747834
Molecular FormulaC6H12S4
Molecular Weight212.43 g/mol
Exact Mass211.98
IUPAC Name[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol
SMILESCSCC1CSC(CS)S1
InChIInChI=1S/C6H12S4/c1-8-3-5-4-9-6(2-7)10-5/h5-7H,2-4H2,1H3
InChIKeySXWUYBVBLXTZEF-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol?
The IUPAC name of [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol (CID 20747834) is [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol.
What is the SMILES notation for [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol?
The canonical SMILES for [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol is CSCC1CSC(CS)S1.
What is the InChIKey of [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol?
The InChIKey is SXWUYBVBLXTZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S4/c1-8-3-5-4-9-6(2-7)10-5/h5-7H,2-4H2,1H3.
What are the key properties of [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol?
[4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol has a molecular weight of 212.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfanylmethyl)-1,3-dithiolan-2-yl]methanethiol is sourced from PubChem (CID 20747834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).