2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol

C20H20S — CID 144645310

IUPAC2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol
SMILESC=C(/C=C\C=C/C)c1cccc(-c2cccc(C)c2)c1S
InChIInChI=1S/C20H20S/c1-4-5-6-10-16(3)18-12-8-13-19(20(18)21)17-11-7-9-15(2)14-17/h4-14,21H,3H2,1-2H3/b5-4-,10-6-
InChIKeyZXTSPZQDCXQHGI-ARSRRCBKSA-N
MW292.45 g/mol
LogP6.10
Rot. Bonds4

About 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol

2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol (PubChem CID 144645310) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol.

Molecular Properties

Compound Name2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol
PubChem CID144645310
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol
SMILESC=C(/C=C\C=C/C)c1cccc(-c2cccc(C)c2)c1S
InChIInChI=1S/C20H20S/c1-4-5-6-10-16(3)18-12-8-13-19(20(18)21)17-11-7-9-15(2)14-17/h4-14,21H,3H2,1-2H3/b5-4-,10-6-
InChIKeyZXTSPZQDCXQHGI-ARSRRCBKSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 56.10
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

1-methyl-3-(2-prop-1-en-2-ylphenyl)benzene
CID 145437903
2-(3-methylphenyl)phenol
CID 11206198
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline
CID 145082992
aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene
CID 145190225
2-iodo-1,3-bis(3-methylphenyl)benzene
CID 170072024
2-bromo-1,3-bis(3-methylphenyl)benzene
CID 3691341
2-[3-[4-(3,5-dimethylphenyl)phenyl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]pyridine
CID 144815651
2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine
CID 139453594
ethane;2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-prop-1-en-2-ylpyridine;1-methyl-3-prop-1-en-2-ylbenzene
CID 142200596
2-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-N-(3-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 121343578
2-bromo-1-[2-(3-methylphenyl)phenyl]ethanone
CID 87884829

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol?
The IUPAC name of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol (CID 144645310) is 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol.
What is the SMILES notation for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol?
The canonical SMILES for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol is C=C(/C=C\C=C/C)c1cccc(-c2cccc(C)c2)c1S.
What is the InChIKey of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol?
The InChIKey is ZXTSPZQDCXQHGI-ARSRRCBKSA-N. The full InChI is InChI=1S/C20H20S/c1-4-5-6-10-16(3)18-12-8-13-19(20(18)21)17-11-7-9-15(2)14-17/h4-14,21H,3H2,1-2H3/b5-4-,10-6-.
What are the key properties of 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol?
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol has a molecular weight of 292.45 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol is sourced from PubChem (CID 144645310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).