2-(3-chloropropylsulfanyl)propan-1-ol

C6H13ClOS — CID 24889413

IUPAC2-(3-chloropropylsulfanyl)propan-1-ol
SMILESCC(CO)SCCCCl
InChIInChI=1S/C6H13ClOS/c1-6(5-8)9-4-2-3-7/h6,8H,2-5H2,1H3
InChIKeyBBECGHIIGOJXMI-UHFFFAOYSA-N
MW168.69 g/mol
LogP1.73
Rot. Bonds5

About 2-(3-chloropropylsulfanyl)propan-1-ol

2-(3-chloropropylsulfanyl)propan-1-ol (PubChem CID 24889413) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)propan-1-ol
PubChem CID24889413
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name2-(3-chloropropylsulfanyl)propan-1-ol
SMILESCC(CO)SCCCCl
InChIInChI=1S/C6H13ClOS/c1-6(5-8)9-4-2-3-7/h6,8H,2-5H2,1H3
InChIKeyBBECGHIIGOJXMI-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.69
LogP ≤ 51.73
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'}

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Related Compounds

2-(4-methoxybutylsulfanyl)propan-1-ol
CID 115687888
2-(2-propan-2-yloxyethylsulfanyl)propan-1-ol
CID 115659404
6-(1-hydroxypropan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712669
1-chloro-3-methylsulfanylpropane
CID 12690295
2-(2-ethoxyethylsulfanyl)propan-1-ol
CID 115659436
(2S)-8-chloro-2-methyloctan-1-ol
CID 139766830
2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]propan-1-ol
CID 115778202
2-(2-chloroethylsulfanyl)-4-methylpentane
CID 130519710
2-ethyl-5-(1-hydroxypropan-2-ylsulfanyl)-2-(methylamino)pentanoic acid
CID 106807651
3-(1-methoxypropan-2-ylsulfanyl)propan-1-ol
CID 66129136
2-(2-phenylsulfanylethylsulfanyl)propan-1-ol
CID 115882650
1-chloropentane;propane-1,2,3-triol
CID 175376833

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)propan-1-ol?
The IUPAC name of 2-(3-chloropropylsulfanyl)propan-1-ol (CID 24889413) is 2-(3-chloropropylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(3-chloropropylsulfanyl)propan-1-ol is CC(CO)SCCCCl.
What is the InChIKey of 2-(3-chloropropylsulfanyl)propan-1-ol?
The InChIKey is BBECGHIIGOJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-6(5-8)9-4-2-3-7/h6,8H,2-5H2,1H3.
What are the key properties of 2-(3-chloropropylsulfanyl)propan-1-ol?
2-(3-chloropropylsulfanyl)propan-1-ol has a molecular weight of 168.69 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)propan-1-ol is sourced from PubChem (CID 24889413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).