4-[2-(sulfanylmethyl)phenyl]thian-4-ol

C12H16OS2 — CID 142839813

IUPAC4-[2-(sulfanylmethyl)phenyl]thian-4-ol
SMILESOC1(c2ccccc2CS)CCSCC1
InChIInChI=1S/C12H16OS2/c13-12(5-7-15-8-6-12)11-4-2-1-3-10(11)9-14/h1-4,13-14H,5-9H2
InChIKeyKFPWYSQGJHLYAJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.83
Rot. Bonds2

About 4-[2-(sulfanylmethyl)phenyl]thian-4-ol

4-[2-(sulfanylmethyl)phenyl]thian-4-ol (PubChem CID 142839813) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-[2-(sulfanylmethyl)phenyl]thian-4-ol.

Molecular Properties

Compound Name4-[2-(sulfanylmethyl)phenyl]thian-4-ol
PubChem CID142839813
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name4-[2-(sulfanylmethyl)phenyl]thian-4-ol
SMILESOC1(c2ccccc2CS)CCSCC1
InChIInChI=1S/C12H16OS2/c13-12(5-7-15-8-6-12)11-4-2-1-3-10(11)9-14/h1-4,13-14H,5-9H2
InChIKeyKFPWYSQGJHLYAJ-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.83
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-[2-(sulfanylmethyl)phenyl]thian-4-ol?
The IUPAC name of 4-[2-(sulfanylmethyl)phenyl]thian-4-ol (CID 142839813) is 4-[2-(sulfanylmethyl)phenyl]thian-4-ol.
What is the SMILES notation for 4-[2-(sulfanylmethyl)phenyl]thian-4-ol?
The canonical SMILES for 4-[2-(sulfanylmethyl)phenyl]thian-4-ol is OC1(c2ccccc2CS)CCSCC1.
What is the InChIKey of 4-[2-(sulfanylmethyl)phenyl]thian-4-ol?
The InChIKey is KFPWYSQGJHLYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c13-12(5-7-15-8-6-12)11-4-2-1-3-10(11)9-14/h1-4,13-14H,5-9H2.
What are the key properties of 4-[2-(sulfanylmethyl)phenyl]thian-4-ol?
4-[2-(sulfanylmethyl)phenyl]thian-4-ol has a molecular weight of 240.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfanylmethyl)phenyl]thian-4-ol is sourced from PubChem (CID 142839813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).