1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol

C8H17ClOS — CID 107746916

IUPAC1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
SMILESCCC(C)CSCC(O)CCl
InChIInChI=1S/C8H17ClOS/c1-3-7(2)5-11-6-8(10)4-9/h7-8,10H,3-6H2,1-2H3
InChIKeySXYQJBICIRQEEM-UHFFFAOYSA-N
MW196.74 g/mol
LogP2.37
Rot. Bonds6

About 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol

1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol (PubChem CID 107746916) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
PubChem CID107746916
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
SMILESCCC(C)CSCC(O)CCl
InChIInChI=1S/C8H17ClOS/c1-3-7(2)5-11-6-8(10)4-9/h7-8,10H,3-6H2,1-2H3
InChIKeySXYQJBICIRQEEM-UHFFFAOYSA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-Heptylthio-3-chloro-2-propanol
CID 12585221
1-(Butylsulfanyl)-3-chloropropan-2-ol
CID 261276
1-Chloro-3-propan-2-ylsulfanylpropan-2-ol
CID 14772129
5-Chloro-1-(2-hydroxyethylsulfanyl)-2-methylpentan-3-ol
CID 54229420
3-Chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol
CID 87513315
1-Chloro-1-ethylsulfanylpropan-2-ol
CID 88766616
1-Chloro-3-(2,4,4-trimethylpentan-2-ylsulfanyl)propan-2-ol
CID 117746393
3-[3-Chloropropyl-(3-hydroxy-2-methylpropyl)-methyl-lambda4-sulfanyl]-2-methylpropan-1-ol
CID 134343379
1-Chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol
CID 139831779

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol?
The IUPAC name of 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol (CID 107746916) is 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol is CCC(C)CSCC(O)CCl.
What is the InChIKey of 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol?
The InChIKey is SXYQJBICIRQEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-3-7(2)5-11-6-8(10)4-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol?
1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol has a molecular weight of 196.74 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol is sourced from PubChem (CID 107746916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).