1-butoxy-3-phenylsulfanylpropan-2-ol

C13H20O2S — CID 12063877

IUPAC1-butoxy-3-phenylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1ccccc1
InChIInChI=1S/C13H20O2S/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyCXQVGUPREDSZPZ-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.96
Rot. Bonds8

About 1-butoxy-3-phenylsulfanylpropan-2-ol

1-butoxy-3-phenylsulfanylpropan-2-ol (PubChem CID 12063877) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butoxy-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-phenylsulfanylpropan-2-ol
PubChem CID12063877
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-butoxy-3-phenylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1ccccc1
InChIInChI=1S/C13H20O2S/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyCXQVGUPREDSZPZ-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-phenylsulfanylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 638981
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
1-phenylsulfanylundecan-2-ol
CID 65142065
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-phenylsulfanylpropan-2-ol (CID 12063877) is 1-butoxy-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-phenylsulfanylpropan-2-ol is CCCCOCC(O)CSc1ccccc1.
What is the InChIKey of 1-butoxy-3-phenylsulfanylpropan-2-ol?
The InChIKey is CXQVGUPREDSZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3.
What are the key properties of 1-butoxy-3-phenylsulfanylpropan-2-ol?
1-butoxy-3-phenylsulfanylpropan-2-ol has a molecular weight of 240.37 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 12063877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).