3-phenyl-4-(sulfanylmethoxy)pentan-1-ol

C12H18O2S — CID 161199778

IUPAC3-phenyl-4-(sulfanylmethoxy)pentan-1-ol
SMILESCC(OCS)C(CCO)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-10(14-9-15)12(7-8-13)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3
InChIKeyKJZQNDSOKXRQLC-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.44
Rot. Bonds6

About 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol

3-phenyl-4-(sulfanylmethoxy)pentan-1-ol (PubChem CID 161199778) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol.

Molecular Properties

Compound Name3-phenyl-4-(sulfanylmethoxy)pentan-1-ol
PubChem CID161199778
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-phenyl-4-(sulfanylmethoxy)pentan-1-ol
SMILESCC(OCS)C(CCO)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-10(14-9-15)12(7-8-13)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3
InChIKeyKJZQNDSOKXRQLC-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
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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Related Compounds

(2R,3R)-2,3-diphenylpentane-1,5-diol
CID 102125969
(2R,3R)-3-phenyl-2-propylpentane-1,5-diol
CID 135006728
1-phenylpropane-1,3-diol
CID 572059
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583
(E,3S,4S)-5-hexylsulfanyl-4-methyl-3-phenylhept-5-en-1-ol
CID 11438607
2-[2-(2-methyl-1-phenylpropoxy)ethoxy]ethanol
CID 70556867
propan-2-yl 4-hydroxy-2-phenylbutanoate
CID 145423942
4-ethoxy-3-phenylpent-4-en-1-ol
CID 134979133
1-phenylpropane-1,3-diol;hydrobromide
CID 68975268
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
3-methylbutan-1-ol;phenoxybenzene
CID 175265119

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol?
The IUPAC name of 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol (CID 161199778) is 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol.
What is the SMILES notation for 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol?
The canonical SMILES for 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol is CC(OCS)C(CCO)c1ccccc1.
What is the InChIKey of 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol?
The InChIKey is KJZQNDSOKXRQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10(14-9-15)12(7-8-13)11-5-3-2-4-6-11/h2-6,10,12-13,15H,7-9H2,1H3.
What are the key properties of 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol?
3-phenyl-4-(sulfanylmethoxy)pentan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(sulfanylmethoxy)pentan-1-ol is sourced from PubChem (CID 161199778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).