4-methylthiane-4-thiol

C6H12S2 — CID 170105339

IUPAC4-methylthiane-4-thiol
SMILESCC1(S)CCSCC1
InChIInChI=1S/C6H12S2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3
InChIKeyFJXAJVNZZPBPKV-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.20
Rot. Bonds

About 4-methylthiane-4-thiol

4-methylthiane-4-thiol (PubChem CID 170105339) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 4-methylthiane-4-thiol.

Molecular Properties

Compound Name4-methylthiane-4-thiol
PubChem CID170105339
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name4-methylthiane-4-thiol
SMILESCC1(S)CCSCC1
InChIInChI=1S/C6H12S2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3
InChIKeyFJXAJVNZZPBPKV-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylthiane-4-thiol?
The IUPAC name of 4-methylthiane-4-thiol (CID 170105339) is 4-methylthiane-4-thiol.
What is the SMILES notation for 4-methylthiane-4-thiol?
The canonical SMILES for 4-methylthiane-4-thiol is CC1(S)CCSCC1.
What is the InChIKey of 4-methylthiane-4-thiol?
The InChIKey is FJXAJVNZZPBPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3.
What are the key properties of 4-methylthiane-4-thiol?
4-methylthiane-4-thiol has a molecular weight of 148.30 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiane-4-thiol is sourced from PubChem (CID 170105339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).