1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol

C8H15ClO2S2 — CID 86073622

IUPAC1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCC1CO1
InChIInChI=1S/C8H15ClO2S2/c9-3-7(10)5-12-1-2-13-6-8-4-11-8/h7-8,10H,1-6H2
InChIKeyMAGMDJHIMTULAC-UHFFFAOYSA-N
MW242.79 g/mol
LogP1.45
Rot. Bonds8

About 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol

1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol (PubChem CID 86073622) has the molecular formula C8H15ClO2S2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol
PubChem CID86073622
Molecular FormulaC8H15ClO2S2
Molecular Weight242.79 g/mol
Exact Mass242.02
IUPAC Name1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol
SMILESOC(CCl)CSCCSCC1CO1
InChIInChI=1S/C8H15ClO2S2/c9-3-7(10)5-12-1-2-13-6-8-4-11-8/h7-8,10H,1-6H2
InChIKeyMAGMDJHIMTULAC-UHFFFAOYSA-N
XLogP1.45
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol (CID 86073622) is 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol is OC(CCl)CSCCSCC1CO1.
What is the InChIKey of 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol?
The InChIKey is MAGMDJHIMTULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2S2/c9-3-7(10)5-12-1-2-13-6-8-4-11-8/h7-8,10H,1-6H2.
What are the key properties of 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol?
1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol has a molecular weight of 242.79 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(oxiran-2-ylmethylsulfanyl)ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 86073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).