1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene

C12H21ClS — CID 123522189

IUPAC1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene
SMILESC=C(CCC(C)(C)C)C(C)=C(Cl)SC
InChIInChI=1S/C12H21ClS/c1-9(7-8-12(3,4)5)10(2)11(13)14-6/h1,7-8H2,2-6H3
InChIKeyWSMXRYAYJWFVHE-UHFFFAOYSA-N
MW232.82 g/mol
LogP5.20
Rot. Bonds4

About 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene

1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene (PubChem CID 123522189) has the molecular formula C12H21ClS and a molecular weight of 232.82 g/mol. Its IUPAC name is 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene.

Molecular Properties

Compound Name1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene
PubChem CID123522189
Molecular FormulaC12H21ClS
Molecular Weight232.82 g/mol
Exact Mass232.11
IUPAC Name1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene
SMILESC=C(CCC(C)(C)C)C(C)=C(Cl)SC
InChIInChI=1S/C12H21ClS/c1-9(7-8-12(3,4)5)10(2)11(13)14-6/h1,7-8H2,2-6H3
InChIKeyWSMXRYAYJWFVHE-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.82
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene?
The IUPAC name of 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene (CID 123522189) is 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene.
What is the SMILES notation for 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene?
The canonical SMILES for 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene is C=C(CCC(C)(C)C)C(C)=C(Cl)SC.
What is the InChIKey of 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene?
The InChIKey is WSMXRYAYJWFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClS/c1-9(7-8-12(3,4)5)10(2)11(13)14-6/h1,7-8H2,2-6H3.
What are the key properties of 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene?
1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene has a molecular weight of 232.82 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,6,6-trimethyl-3-methylidene-1-methylsulfanylhept-1-ene is sourced from PubChem (CID 123522189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).