1-chloro-3-octadecylsulfanylpropan-2-ol

C21H43ClOS — CID 13465154

IUPAC1-chloro-3-octadecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CCl
InChIInChI=1S/C21H43ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21,23H,2-20H2,1H3
InChIKeyDVMZXMYYYWPKFN-UHFFFAOYSA-N
MW379.09 g/mol
LogP7.58
Rot. Bonds20

About 1-chloro-3-octadecylsulfanylpropan-2-ol

1-chloro-3-octadecylsulfanylpropan-2-ol (PubChem CID 13465154) has the molecular formula C21H43ClOS and a molecular weight of 379.09 g/mol. Its IUPAC name is 1-chloro-3-octadecylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-octadecylsulfanylpropan-2-ol
PubChem CID13465154
Molecular FormulaC21H43ClOS
Molecular Weight379.09 g/mol
Exact Mass378.27
IUPAC Name1-chloro-3-octadecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCSCC(O)CCl
InChIInChI=1S/C21H43ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21,23H,2-20H2,1H3
InChIKeyDVMZXMYYYWPKFN-UHFFFAOYSA-N
XLogP7.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.09
LogP ≤ 57.58
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-octadecylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-octadecylsulfanylpropan-2-ol (CID 13465154) is 1-chloro-3-octadecylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-octadecylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-octadecylsulfanylpropan-2-ol is CCCCCCCCCCCCCCCCCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-octadecylsulfanylpropan-2-ol?
The InChIKey is DVMZXMYYYWPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21,23H,2-20H2,1H3.
What are the key properties of 1-chloro-3-octadecylsulfanylpropan-2-ol?
1-chloro-3-octadecylsulfanylpropan-2-ol has a molecular weight of 379.09 g/mol, XLogP of 7.58, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-octadecylsulfanylpropan-2-ol is sourced from PubChem (CID 13465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).