3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol

C8H16Cl2O2S — CID 87513315

IUPAC3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol
SMILESCC(Cl)C(O)CSCC(O)C(C)Cl
InChIInChI=1S/C8H16Cl2O2S/c1-5(9)7(11)3-13-4-8(12)6(2)10/h5-8,11-12H,3-4H2,1-2H3
InChIKeyNBJVBMSCQVXYAI-UHFFFAOYSA-N
MW247.19 g/mol
LogP1.70
Rot. Bonds6

About 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol

3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol (PubChem CID 87513315) has the molecular formula C8H16Cl2O2S and a molecular weight of 247.19 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol
PubChem CID87513315
Molecular FormulaC8H16Cl2O2S
Molecular Weight247.19 g/mol
Exact Mass246.02
IUPAC Name3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol
SMILESCC(Cl)C(O)CSCC(O)C(C)Cl
InChIInChI=1S/C8H16Cl2O2S/c1-5(9)7(11)3-13-4-8(12)6(2)10/h5-8,11-12H,3-4H2,1-2H3
InChIKeyNBJVBMSCQVXYAI-UHFFFAOYSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 51.70
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 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol?
The IUPAC name of 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol (CID 87513315) is 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol?
The canonical SMILES for 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol is CC(Cl)C(O)CSCC(O)C(C)Cl.
What is the InChIKey of 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol?
The InChIKey is NBJVBMSCQVXYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2O2S/c1-5(9)7(11)3-13-4-8(12)6(2)10/h5-8,11-12H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol?
3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol has a molecular weight of 247.19 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2-hydroxybutyl)sulfanylbutan-2-ol is sourced from PubChem (CID 87513315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).