1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol

C6H12Cl2O2S — CID 19980843

IUPAC1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol
SMILESOC(CCl)CSCC(O)CCl
InChIInChI=1S/C6H12Cl2O2S/c7-1-5(9)3-11-4-6(10)2-8/h5-6,9-10H,1-4H2
InChIKeySVEHZCKYZJXGCW-UHFFFAOYSA-N
MW219.13 g/mol
LogP0.92
Rot. Bonds6

About 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol

1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol (PubChem CID 19980843) has the molecular formula C6H12Cl2O2S and a molecular weight of 219.13 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol
PubChem CID19980843
Molecular FormulaC6H12Cl2O2S
Molecular Weight219.13 g/mol
Exact Mass217.99
IUPAC Name1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol
SMILESOC(CCl)CSCC(O)CCl
InChIInChI=1S/C6H12Cl2O2S/c7-1-5(9)3-11-4-6(10)2-8/h5-6,9-10H,1-4H2
InChIKeySVEHZCKYZJXGCW-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol (CID 19980843) is 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol is OC(CCl)CSCC(O)CCl.
What is the InChIKey of 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol?
The InChIKey is SVEHZCKYZJXGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2O2S/c7-1-5(9)3-11-4-6(10)2-8/h5-6,9-10H,1-4H2.
What are the key properties of 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol?
1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol has a molecular weight of 219.13 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-2-hydroxypropyl)sulfanylpropan-2-ol is sourced from PubChem (CID 19980843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).