1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol

C13H26O2S — CID 107264112

IUPAC1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol
SMILESCCCCOCC(O)CSCC1CCCC1
InChIInChI=1S/C13H26O2S/c1-2-3-8-15-9-13(14)11-16-10-12-6-4-5-7-12/h12-14H,2-11H2,1H3
InChIKeyZUVLTAJCQFXAQW-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.09
Rot. Bonds9

About 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol

1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol (PubChem CID 107264112) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol
PubChem CID107264112
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol
SMILESCCCCOCC(O)CSCC1CCCC1
InChIInChI=1S/C13H26O2S/c1-2-3-8-15-9-13(14)11-16-10-12-6-4-5-7-12/h12-14H,2-11H2,1H3
InChIKeyZUVLTAJCQFXAQW-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.09
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-(cyclopentylmethylsulfanyl)propan-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-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-(cyclopentylmethylsulfanyl)propan-2-ol
CID 63119780
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(3-butoxy-2-hydroxypropyl) thiocyanate
CID 15457589
2-butoxy-N-[2-(cyclopentylmethylsulfanyl)ethyl]ethanamine
CID 63119973
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol (CID 107264112) is 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol is CCCCOCC(O)CSCC1CCCC1.
What is the InChIKey of 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol?
The InChIKey is ZUVLTAJCQFXAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-2-3-8-15-9-13(14)11-16-10-12-6-4-5-7-12/h12-14H,2-11H2,1H3.
What are the key properties of 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol?
1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol has a molecular weight of 246.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(cyclopentylmethylsulfanyl)propan-2-ol is sourced from PubChem (CID 107264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).