3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene

C8H12Cl2S — CID 71441468

IUPAC3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene
SMILESCC(Cl)=CCSCC=C(C)Cl
InChIInChI=1S/C8H12Cl2S/c1-7(9)3-5-11-6-4-8(2)10/h3-4H,5-6H2,1-2H3
InChIKeyOKBZNJHXSHVBBD-UHFFFAOYSA-N
MW211.16 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene

3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene (PubChem CID 71441468) has the molecular formula C8H12Cl2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene.

Molecular Properties

Compound Name3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene
PubChem CID71441468
Molecular FormulaC8H12Cl2S
Molecular Weight211.16 g/mol
Exact Mass210.00
IUPAC Name3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene
SMILESCC(Cl)=CCSCC=C(C)Cl
InChIInChI=1S/C8H12Cl2S/c1-7(9)3-5-11-6-4-8(2)10/h3-4H,5-6H2,1-2H3
InChIKeyOKBZNJHXSHVBBD-UHFFFAOYSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene?
The IUPAC name of 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene (CID 71441468) is 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene.
What is the SMILES notation for 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene?
The canonical SMILES for 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene is CC(Cl)=CCSCC=C(C)Cl.
What is the InChIKey of 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene?
The InChIKey is OKBZNJHXSHVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2S/c1-7(9)3-5-11-6-4-8(2)10/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene?
3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene has a molecular weight of 211.16 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chlorobut-2-enylsulfanyl)but-2-ene is sourced from PubChem (CID 71441468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).