(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol

C16H22S — CID 122491934

IUPAC(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol
SMILESC/C=C\C=C(/S)C(C)Cc1cccc(C)c1C
InChIInChI=1S/C16H22S/c1-5-6-10-16(17)13(3)11-15-9-7-8-12(2)14(15)4/h5-10,13,17H,11H2,1-4H3/b6-5-,16-10-
InChIKeyRGWJPTGHOAZWKH-PEALFLFQSA-N
MW246.42 g/mol
LogP4.87
Rot. Bonds4

About (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol

(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol (PubChem CID 122491934) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol
PubChem CID122491934
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol
SMILESC/C=C\C=C(/S)C(C)Cc1cccc(C)c1C
InChIInChI=1S/C16H22S/c1-5-6-10-16(17)13(3)11-15-9-7-8-12(2)14(15)4/h5-10,13,17H,11H2,1-4H3/b6-5-,16-10-
InChIKeyRGWJPTGHOAZWKH-PEALFLFQSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 83922042
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1,2-dimethyl-3-(3-methylbutyl)benzene
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1,2-dimethyl-3-(2-methylpropoxymethyl)benzene
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5-(2,3-dimethylphenyl)pentane-2,3-diol
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3-(2,3-dimethylphenyl)-2-methyl-N-propylpropan-1-amine
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1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206
1-(fluoromethyl)-2,3-dimethylbenzene
CID 15724442
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
CID 88686522
3-(2,3-dimethylphenyl)-2-phenylpropan-1-amine
CID 81009930
(2Z,4Z)-1-(4-phenylphenyl)hexa-2,4-dien-2-amine
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acetylene;1-ethyl-2,3-dimethylbenzene
CID 174688234

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol?
The IUPAC name of (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol (CID 122491934) is (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol.
What is the SMILES notation for (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol?
The canonical SMILES for (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol is C/C=C\C=C(/S)C(C)Cc1cccc(C)c1C.
What is the InChIKey of (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol?
The InChIKey is RGWJPTGHOAZWKH-PEALFLFQSA-N. The full InChI is InChI=1S/C16H22S/c1-5-6-10-16(17)13(3)11-15-9-7-8-12(2)14(15)4/h5-10,13,17H,11H2,1-4H3/b6-5-,16-10-.
What are the key properties of (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol?
(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol has a molecular weight of 246.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol is sourced from PubChem (CID 122491934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).