1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene

C8H13ClS — CID 126993161

IUPAC1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene
SMILESC=C(Cl)CSCC=C(C)C
InChIInChI=1S/C8H13ClS/c1-7(2)4-5-10-6-8(3)9/h4H,3,5-6H2,1-2H3
InChIKeyALWWZEYDFNFQHS-UHFFFAOYSA-N
MW176.71 g/mol
LogP3.44
Rot. Bonds4

About 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene

1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene (PubChem CID 126993161) has the molecular formula C8H13ClS and a molecular weight of 176.71 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene
PubChem CID126993161
Molecular FormulaC8H13ClS
Molecular Weight176.71 g/mol
Exact Mass176.04
IUPAC Name1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene
SMILESC=C(Cl)CSCC=C(C)C
InChIInChI=1S/C8H13ClS/c1-7(2)4-5-10-6-8(3)9/h4H,3,5-6H2,1-2H3
InChIKeyALWWZEYDFNFQHS-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene?
The IUPAC name of 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene (CID 126993161) is 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene.
What is the SMILES notation for 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene?
The canonical SMILES for 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene is C=C(Cl)CSCC=C(C)C.
What is the InChIKey of 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene?
The InChIKey is ALWWZEYDFNFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClS/c1-7(2)4-5-10-6-8(3)9/h4H,3,5-6H2,1-2H3.
What are the key properties of 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene?
1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene has a molecular weight of 176.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enylsulfanyl)-3-methylbut-2-ene is sourced from PubChem (CID 126993161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).