1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene

C16H28S — CID 156545486

IUPAC1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene
SMILESCSCC/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H28S/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8H,6-7,9-12H2,1-5H3/b13-8+
InChIKeyGMZAIXQTEJIWCA-MDWZMJQESA-N
MW252.47 g/mol
LogP5.60
Rot. Bonds5

About 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene

1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene (PubChem CID 156545486) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene
PubChem CID156545486
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene
SMILESCSCC/C(C)=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C16H28S/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8H,6-7,9-12H2,1-5H3/b13-8+
InChIKeyGMZAIXQTEJIWCA-MDWZMJQESA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene (CID 156545486) is 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene is CSCC/C(C)=C/CC1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene?
The InChIKey is GMZAIXQTEJIWCA-MDWZMJQESA-N. The full InChI is InChI=1S/C16H28S/c1-13(10-12-17-5)8-9-15-14(2)7-6-11-16(15,3)4/h8H,6-7,9-12H2,1-5H3/b13-8+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene?
1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene has a molecular weight of 252.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-3-methyl-5-methylsulfanylpent-2-enyl]cyclohexene is sourced from PubChem (CID 156545486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).