5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol

C15H22S — CID 123865846

IUPAC5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol
SMILESCC(=CCCCS)CCc1ccccc1C
InChIInChI=1S/C15H22S/c1-13(7-5-6-12-16)10-11-15-9-4-3-8-14(15)2/h3-4,7-9,16H,5-6,10-12H2,1-2H3
InChIKeyPERRLKXLKNOYHF-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.58
Rot. Bonds6

About 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol

5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol (PubChem CID 123865846) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol.

Molecular Properties

Compound Name5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol
PubChem CID123865846
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol
SMILESCC(=CCCCS)CCc1ccccc1C
InChIInChI=1S/C15H22S/c1-13(7-5-6-12-16)10-11-15-9-4-3-8-14(15)2/h3-4,7-9,16H,5-6,10-12H2,1-2H3
InChIKeyPERRLKXLKNOYHF-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-(2-methylphenyl)propanal
CID 15191870
(3-methyl-6-phenylhex-3-enyl)benzene
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1-(3-bromobut-3-enyl)-2-methylbenzene
CID 24721733
N-ethyl-4-methyl-5-(2-methylphenyl)pent-3-en-1-amine
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(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
CID 150915824
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
4-methyl-5-(2-methylphenyl)-N-propylpent-3-en-1-amine
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4-(2-methylphenyl)butanamide
CID 22103596
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol?
The IUPAC name of 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol (CID 123865846) is 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol.
What is the SMILES notation for 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol?
The canonical SMILES for 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol is CC(=CCCCS)CCc1ccccc1C.
What is the InChIKey of 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol?
The InChIKey is PERRLKXLKNOYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-13(7-5-6-12-16)10-11-15-9-4-3-8-14(15)2/h3-4,7-9,16H,5-6,10-12H2,1-2H3.
What are the key properties of 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol?
5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol has a molecular weight of 234.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylphenyl)hept-4-ene-1-thiol is sourced from PubChem (CID 123865846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).