3-phenyl-3,3-bis(sulfanyl)propan-1-ol

C9H12OS2 — CID 87643219

IUPAC3-phenyl-3,3-bis(sulfanyl)propan-1-ol
SMILESOCCC(S)(S)c1ccccc1
InChIInChI=1S/C9H12OS2/c10-7-6-9(11,12)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKeySZNNIKGYYGCBGI-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.08
Rot. Bonds3

About 3-phenyl-3,3-bis(sulfanyl)propan-1-ol

3-phenyl-3,3-bis(sulfanyl)propan-1-ol (PubChem CID 87643219) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 3-phenyl-3,3-bis(sulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-phenyl-3,3-bis(sulfanyl)propan-1-ol
PubChem CID87643219
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name3-phenyl-3,3-bis(sulfanyl)propan-1-ol
SMILESOCCC(S)(S)c1ccccc1
InChIInChI=1S/C9H12OS2/c10-7-6-9(11,12)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2
InChIKeySZNNIKGYYGCBGI-UHFFFAOYSA-N
XLogP2.08
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,3-bis(sulfanyl)propan-1-ol?
The IUPAC name of 3-phenyl-3,3-bis(sulfanyl)propan-1-ol (CID 87643219) is 3-phenyl-3,3-bis(sulfanyl)propan-1-ol.
What is the SMILES notation for 3-phenyl-3,3-bis(sulfanyl)propan-1-ol?
The canonical SMILES for 3-phenyl-3,3-bis(sulfanyl)propan-1-ol is OCCC(S)(S)c1ccccc1.
What is the InChIKey of 3-phenyl-3,3-bis(sulfanyl)propan-1-ol?
The InChIKey is SZNNIKGYYGCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c10-7-6-9(11,12)8-4-2-1-3-5-8/h1-5,10-12H,6-7H2.
What are the key properties of 3-phenyl-3,3-bis(sulfanyl)propan-1-ol?
3-phenyl-3,3-bis(sulfanyl)propan-1-ol has a molecular weight of 200.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,3-bis(sulfanyl)propan-1-ol is sourced from PubChem (CID 87643219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).