3-ethylsulfanyl-1-phenylpropan-1-ol

C11H16OS — CID 12525073

IUPAC3-ethylsulfanyl-1-phenylpropan-1-ol
SMILESCCSCCC(O)c1ccccc1
InChIInChI=1S/C11H16OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyCROMZYCNKXTBSA-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.86
Rot. Bonds5

About 3-ethylsulfanyl-1-phenylpropan-1-ol

3-ethylsulfanyl-1-phenylpropan-1-ol (PubChem CID 12525073) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-phenylpropan-1-ol.

Molecular Properties

Compound Name3-ethylsulfanyl-1-phenylpropan-1-ol
PubChem CID12525073
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name3-ethylsulfanyl-1-phenylpropan-1-ol
SMILESCCSCCC(O)c1ccccc1
InChIInChI=1S/C11H16OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChIKeyCROMZYCNKXTBSA-UHFFFAOYSA-N
XLogP2.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.86
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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Related Compounds

(1S)-1-phenylpentan-1-ol
CID 6992754
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
3-ethylsulfanyl-1-thiophen-2-ylpropan-1-ol
CID 116504809
(1R)-1-phenyloctan-1-ol
CID 12794259
2-ethylsulfanyl-1-(4-phenylphenyl)ethanol
CID 65455892
3-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)propan-1-ol
CID 107128201
(4R)-1-phenylpentane-1,4-diol
CID 13204353
1-phenylpropan-1-ol;hydrate
CID 156782934
1,4,4-triphenylbutan-1-ol
CID 141326006
1-phenylpropane-1,3-diol
CID 572059
5-phenylpentane-1,2,5-triol
CID 82849671
5-methyl-1-phenylhexan-1-ol
CID 10997859

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-phenylpropan-1-ol?
The IUPAC name of 3-ethylsulfanyl-1-phenylpropan-1-ol (CID 12525073) is 3-ethylsulfanyl-1-phenylpropan-1-ol.
What is the SMILES notation for 3-ethylsulfanyl-1-phenylpropan-1-ol?
The canonical SMILES for 3-ethylsulfanyl-1-phenylpropan-1-ol is CCSCCC(O)c1ccccc1.
What is the InChIKey of 3-ethylsulfanyl-1-phenylpropan-1-ol?
The InChIKey is CROMZYCNKXTBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-13-9-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3.
What are the key properties of 3-ethylsulfanyl-1-phenylpropan-1-ol?
3-ethylsulfanyl-1-phenylpropan-1-ol has a molecular weight of 196.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-phenylpropan-1-ol is sourced from PubChem (CID 12525073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).