3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene

C8H12Cl2S — CID 163810115

IUPAC3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene
SMILESC=CC(Cl)CSCC(Cl)C=C
InChIInChI=1S/C8H12Cl2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyNMMSLAFTBHIEFL-UHFFFAOYSA-N
MW211.16 g/mol
LogP3.31
Rot. Bonds6

About 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene

3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene (PubChem CID 163810115) has the molecular formula C8H12Cl2S and a molecular weight of 211.16 g/mol. Its IUPAC name is 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene.

Molecular Properties

Compound Name3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene
PubChem CID163810115
Molecular FormulaC8H12Cl2S
Molecular Weight211.16 g/mol
Exact Mass210.00
IUPAC Name3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene
SMILESC=CC(Cl)CSCC(Cl)C=C
InChIInChI=1S/C8H12Cl2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyNMMSLAFTBHIEFL-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene?
The IUPAC name of 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene (CID 163810115) is 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene.
What is the SMILES notation for 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene?
The canonical SMILES for 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene is C=CC(Cl)CSCC(Cl)C=C.
What is the InChIKey of 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene?
The InChIKey is NMMSLAFTBHIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2S/c1-3-7(9)5-11-6-8(10)4-2/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene?
3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene has a molecular weight of 211.16 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chlorobut-3-enylsulfanyl)but-1-ene is sourced from PubChem (CID 163810115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).