3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol

C16H18S — CID 144986564

IUPAC3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol
SMILESC=CC(=C)C(=C)/C=C(/C)c1cc(S)ccc1C
InChIInChI=1S/C16H18S/c1-6-11(2)13(4)9-14(5)16-10-15(17)8-7-12(16)3/h6-10,17H,1-2,4H2,3,5H3/b14-9-
InChIKeyRJWKCOUOMHIUBJ-ZROIWOOFSA-N
MW242.39 g/mol
LogP4.99
Rot. Bonds4

About 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol

3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol (PubChem CID 144986564) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol.

Molecular Properties

Compound Name3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol
PubChem CID144986564
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol
SMILESC=CC(=C)C(=C)/C=C(/C)c1cc(S)ccc1C
InChIInChI=1S/C16H18S/c1-6-11(2)13(4)9-14(5)16-10-15(17)8-7-12(16)3/h6-10,17H,1-2,4H2,3,5H3/b14-9-
InChIKeyRJWKCOUOMHIUBJ-ZROIWOOFSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.99
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

4-methyl-3-prop-1-en-2-ylbenzenethiol
CID 142019930
N,2-dimethyl-N-prop-2-enyl-5-sulfanylbenzamide
CID 107033475
N,N,2-trimethyl-5-sulfanylbenzamide
CID 107021651
4-methyl-3-(2-methylprop-1-enyl)benzenethiol
CID 142833135
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
4-methyl-3-[(E)-5-methylhept-2-en-3-yl]benzenethiol
CID 156543267
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
N-(2-hydroxyethyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107023651
1,4-dimethyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]benzene
CID 142303398
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107033291
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
1-methyl-2-[(Z)-5-methyl-4-methylidenehex-2-en-2-yl]benzene
CID 163229113

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol?
The IUPAC name of 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol (CID 144986564) is 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol.
What is the SMILES notation for 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol?
The canonical SMILES for 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol is C=CC(=C)C(=C)/C=C(/C)c1cc(S)ccc1C.
What is the InChIKey of 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol?
The InChIKey is RJWKCOUOMHIUBJ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H18S/c1-6-11(2)13(4)9-14(5)16-10-15(17)8-7-12(16)3/h6-10,17H,1-2,4H2,3,5H3/b14-9-.
What are the key properties of 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol?
3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol has a molecular weight of 242.39 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-4,5-dimethylidenehepta-2,6-dien-2-yl]-4-methylbenzenethiol is sourced from PubChem (CID 144986564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).