1-chloro-3-pentylsulfanylpropan-2-ol

C8H17ClOS — CID 12585220

IUPAC1-chloro-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)CCl
InChIInChI=1S/C8H17ClOS/c1-2-3-4-5-11-7-8(10)6-9/h8,10H,2-7H2,1H3
InChIKeyRYKYJOPXWPCXAR-UHFFFAOYSA-N
MW196.74 g/mol
LogP2.51
Rot. Bonds7

About 1-chloro-3-pentylsulfanylpropan-2-ol

1-chloro-3-pentylsulfanylpropan-2-ol (PubChem CID 12585220) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 1-chloro-3-pentylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-pentylsulfanylpropan-2-ol
PubChem CID12585220
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name1-chloro-3-pentylsulfanylpropan-2-ol
SMILESCCCCCSCC(O)CCl
InChIInChI=1S/C8H17ClOS/c1-2-3-4-5-11-7-8(10)6-9/h8,10H,2-7H2,1H3
InChIKeyRYKYJOPXWPCXAR-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-3-pentylsulfanylpropan-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-Chloro-3-(ethylsulfanyl)propan-2-ol
CID 258191
1-Chloro-3-(methylthio)propan-2-ol
CID 90929
1-Chloro-3(propylsulfanyl)propan-2-ol
CID 258195
1-Chloro-3-(2-hydroxyethylthio)propan-2-ol
CID 13491252
1-(1-Butylsulfanylethenylselanyl)-3-chloropropan-2-ol
CID 10902270
1-Heptylthio-3-chloro-2-propanol
CID 12585221
1-Chloro-3-(octylsulfanyl)propan-2-ol
CID 248107
1-(Butylsulfanyl)-3-chloropropan-2-ol
CID 261276
1-Chloro-3-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]propan-2-ol
CID 11078299
1-Chloro-3-dodecylsulfanylpropan-2-ol
CID 13465151
1-Chloro-3-octadecylsulfanylpropan-2-ol
CID 13465154
S-(3-chloro-2-hydroxypropyl) ethanethioate
CID 13618517

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-pentylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-pentylsulfanylpropan-2-ol (CID 12585220) is 1-chloro-3-pentylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-pentylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-pentylsulfanylpropan-2-ol is CCCCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-pentylsulfanylpropan-2-ol?
The InChIKey is RYKYJOPXWPCXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-2-3-4-5-11-7-8(10)6-9/h8,10H,2-7H2,1H3.
What are the key properties of 1-chloro-3-pentylsulfanylpropan-2-ol?
1-chloro-3-pentylsulfanylpropan-2-ol has a molecular weight of 196.74 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-pentylsulfanylpropan-2-ol is sourced from PubChem (CID 12585220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).