4-(sulfanylmethyl)thian-4-ol

C6H12OS2 — CID 86629712

IUPAC4-(sulfanylmethyl)thian-4-ol
SMILESOC1(CS)CCSCC1
InChIInChI=1S/C6H12OS2/c7-6(5-8)1-3-9-4-2-6/h7-8H,1-5H2
InChIKeyMCVHVEVQCRAXNT-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.17
Rot. Bonds1

About 4-(sulfanylmethyl)thian-4-ol

4-(sulfanylmethyl)thian-4-ol (PubChem CID 86629712) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 4-(sulfanylmethyl)thian-4-ol.

Molecular Properties

Compound Name4-(sulfanylmethyl)thian-4-ol
PubChem CID86629712
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name4-(sulfanylmethyl)thian-4-ol
SMILESOC1(CS)CCSCC1
InChIInChI=1S/C6H12OS2/c7-6(5-8)1-3-9-4-2-6/h7-8H,1-5H2
InChIKeyMCVHVEVQCRAXNT-UHFFFAOYSA-N
XLogP1.17
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-(sulfanylmethyl)thian-4-ol?
The IUPAC name of 4-(sulfanylmethyl)thian-4-ol (CID 86629712) is 4-(sulfanylmethyl)thian-4-ol.
What is the SMILES notation for 4-(sulfanylmethyl)thian-4-ol?
The canonical SMILES for 4-(sulfanylmethyl)thian-4-ol is OC1(CS)CCSCC1.
What is the InChIKey of 4-(sulfanylmethyl)thian-4-ol?
The InChIKey is MCVHVEVQCRAXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c7-6(5-8)1-3-9-4-2-6/h7-8H,1-5H2.
What are the key properties of 4-(sulfanylmethyl)thian-4-ol?
4-(sulfanylmethyl)thian-4-ol has a molecular weight of 164.29 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)thian-4-ol is sourced from PubChem (CID 86629712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).