1-chloro-2,3-bis(ethylsulfanyl)propane

C7H15ClS2 — CID 71445887

IUPAC1-chloro-2,3-bis(ethylsulfanyl)propane
SMILESCCSCC(CCl)SCC
InChIInChI=1S/C7H15ClS2/c1-3-9-6-7(5-8)10-4-2/h7H,3-6H2,1-2H3
InChIKeyUMOOEPPSSRIWML-UHFFFAOYSA-N
MW198.78 g/mol
LogP3.10
Rot. Bonds6

About 1-chloro-2,3-bis(ethylsulfanyl)propane

1-chloro-2,3-bis(ethylsulfanyl)propane (PubChem CID 71445887) has the molecular formula C7H15ClS2 and a molecular weight of 198.78 g/mol. Its IUPAC name is 1-chloro-2,3-bis(ethylsulfanyl)propane.

Molecular Properties

Compound Name1-chloro-2,3-bis(ethylsulfanyl)propane
PubChem CID71445887
Molecular FormulaC7H15ClS2
Molecular Weight198.78 g/mol
Exact Mass198.03
IUPAC Name1-chloro-2,3-bis(ethylsulfanyl)propane
SMILESCCSCC(CCl)SCC
InChIInChI=1S/C7H15ClS2/c1-3-9-6-7(5-8)10-4-2/h7H,3-6H2,1-2H3
InChIKeyUMOOEPPSSRIWML-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-2,3-bis(ethylsulfanyl)propane?
The IUPAC name of 1-chloro-2,3-bis(ethylsulfanyl)propane (CID 71445887) is 1-chloro-2,3-bis(ethylsulfanyl)propane.
What is the SMILES notation for 1-chloro-2,3-bis(ethylsulfanyl)propane?
The canonical SMILES for 1-chloro-2,3-bis(ethylsulfanyl)propane is CCSCC(CCl)SCC.
What is the InChIKey of 1-chloro-2,3-bis(ethylsulfanyl)propane?
The InChIKey is UMOOEPPSSRIWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClS2/c1-3-9-6-7(5-8)10-4-2/h7H,3-6H2,1-2H3.
What are the key properties of 1-chloro-2,3-bis(ethylsulfanyl)propane?
1-chloro-2,3-bis(ethylsulfanyl)propane has a molecular weight of 198.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-bis(ethylsulfanyl)propane is sourced from PubChem (CID 71445887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).