1-chloro-3-heptylsulfanylpropan-2-ol

C10H21ClOS — CID 12585221

IUPAC1-chloro-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)CCl
InChIInChI=1S/C10H21ClOS/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10,12H,2-9H2,1H3
InChIKeyHJYSICZVQCAMHP-UHFFFAOYSA-N
MW224.80 g/mol
LogP3.29
Rot. Bonds9

About 1-chloro-3-heptylsulfanylpropan-2-ol

1-chloro-3-heptylsulfanylpropan-2-ol (PubChem CID 12585221) has the molecular formula C10H21ClOS and a molecular weight of 224.80 g/mol. Its IUPAC name is 1-chloro-3-heptylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-heptylsulfanylpropan-2-ol
PubChem CID12585221
Molecular FormulaC10H21ClOS
Molecular Weight224.80 g/mol
Exact Mass224.10
IUPAC Name1-chloro-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)CCl
InChIInChI=1S/C10H21ClOS/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10,12H,2-9H2,1H3
InChIKeyHJYSICZVQCAMHP-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.80
LogP ≤ 53.29
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

1-Chloro-3-(ethylsulfanyl)propan-2-ol
CID 258191
1-Chloro-3-(methylthio)propan-2-ol
CID 90929
1-Chloro-3-(octylsulfinyl)propan-2-ol
CID 42648091
1-Chloro-3(propylsulfanyl)propan-2-ol
CID 258195
1-Chloro-3-(dodecylsulfinyl)propan-2-ol
CID 42648089
1-Chloro-3-(octylsulfanyl)propan-2-ol
CID 248107
1-(Butylsulfanyl)-3-chloropropan-2-ol
CID 261276
1-Chloro-3-dodecylsulfanylpropan-2-ol
CID 13465151
1-Chloro-3-octadecylsulfanylpropan-2-ol
CID 13465154
1-Chloro-3-propan-2-ylsulfanylpropan-2-ol
CID 14772129
3-Chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol
CID 87513315
1-Chloro-1-ethylsulfanylpropan-2-ol
CID 88766616

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-heptylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-heptylsulfanylpropan-2-ol (CID 12585221) is 1-chloro-3-heptylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-heptylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-heptylsulfanylpropan-2-ol is CCCCCCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-heptylsulfanylpropan-2-ol?
The InChIKey is HJYSICZVQCAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClOS/c1-2-3-4-5-6-7-13-9-10(12)8-11/h10,12H,2-9H2,1H3.
What are the key properties of 1-chloro-3-heptylsulfanylpropan-2-ol?
1-chloro-3-heptylsulfanylpropan-2-ol has a molecular weight of 224.80 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-heptylsulfanylpropan-2-ol is sourced from PubChem (CID 12585221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).