3-phenylsulfanylpropan-1-ol

C9H12OS — CID 5155841

IUPAC3-phenylsulfanylpropan-1-ol
SMILESOCCCSc1ccccc1
InChIInChI=1S/C9H12OS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyFVEHGQLDHXJKER-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.16
Rot. Bonds4

About 3-phenylsulfanylpropan-1-ol

3-phenylsulfanylpropan-1-ol (PubChem CID 5155841) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-phenylsulfanylpropan-1-ol.

Molecular Properties

Compound Name3-phenylsulfanylpropan-1-ol
PubChem CID5155841
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-phenylsulfanylpropan-1-ol
SMILESOCCCSc1ccccc1
InChIInChI=1S/C9H12OS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyFVEHGQLDHXJKER-UHFFFAOYSA-N
XLogP2.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropan-1-ol?
The IUPAC name of 3-phenylsulfanylpropan-1-ol (CID 5155841) is 3-phenylsulfanylpropan-1-ol.
What is the SMILES notation for 3-phenylsulfanylpropan-1-ol?
The canonical SMILES for 3-phenylsulfanylpropan-1-ol is OCCCSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropan-1-ol?
The InChIKey is FVEHGQLDHXJKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 3-phenylsulfanylpropan-1-ol?
3-phenylsulfanylpropan-1-ol has a molecular weight of 168.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropan-1-ol is sourced from PubChem (CID 5155841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).