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

C6H12Cl2OS2 — CID 57221411

IUPAC1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol
SMILESOC(CCl)CSC(CS)CCl
InChIInChI=1S/C6H12Cl2OS2/c7-1-5(9)4-11-6(2-8)3-10/h5-6,9-10H,1-4H2
InChIKeyVZHHSLVWDIHPNT-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.86
Rot. Bonds6

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

1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol (PubChem CID 57221411) has the molecular formula C6H12Cl2OS2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol
PubChem CID57221411
Molecular FormulaC6H12Cl2OS2
Molecular Weight235.20 g/mol
Exact Mass233.97
IUPAC Name1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol
SMILESOC(CCl)CSC(CS)CCl
InChIInChI=1S/C6H12Cl2OS2/c7-1-5(9)4-11-6(2-8)3-10/h5-6,9-10H,1-4H2
InChIKeyVZHHSLVWDIHPNT-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol (CID 57221411) is 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol is OC(CCl)CSC(CS)CCl.
What is the InChIKey of 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol?
The InChIKey is VZHHSLVWDIHPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2OS2/c7-1-5(9)4-11-6(2-8)3-10/h5-6,9-10H,1-4H2.
What are the key properties of 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol?
1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol has a molecular weight of 235.20 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-chloro-3-sulfanylpropan-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 57221411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).