2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol

C18H16S — CID 170288323

IUPAC2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol
SMILESSc1ccccc1C1=C(c2ccccc2)CCC=C1
InChIInChI=1S/C18H16S/c19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14/h1-3,5-9,11-13,19H,4,10H2
InChIKeyOATWIWPNAJHTCG-UHFFFAOYSA-N
MW264.39 g/mol
LogP5.24
Rot. Bonds2

About 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol

2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol (PubChem CID 170288323) has the molecular formula C18H16S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol.

Molecular Properties

Compound Name2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol
PubChem CID170288323
Molecular FormulaC18H16S
Molecular Weight264.39 g/mol
Exact Mass264.10
IUPAC Name2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol
SMILESSc1ccccc1C1=C(c2ccccc2)CCC=C1
InChIInChI=1S/C18H16S/c19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14/h1-3,5-9,11-13,19H,4,10H2
InChIKeyOATWIWPNAJHTCG-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.39
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54091831
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7,8,11,12-tetrahydrotetraphenylen-1-amine
CID 170134543
2-(2-hydroxycyclohexa-1,3-dien-1-yl)phenol
CID 142841188
1-phenyl-2-(2-phenylcyclopenta-1,3-dien-1-yl)benzene
CID 174368476
N,4-diphenyl-N-[4-[2-[3-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]aniline
CID 130231435
14-(4-methylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,8,10,12,15,17-octaene
CID 145097128
benzene;1,1'-biphenyl;2,9-dihydro-1H-fluorene;1,2-dihydronaphthalene
CID 157412815
27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8(13),11,14,16,18(26),19,21,23-dodecaene
CID 155151386
N-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)aniline
CID 139546752
N,4-diphenyl-N-[4-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]phenyl]aniline
CID 70822820
2-phenylcyclohexa-1,5-diene-1-carboxylic acid;phenylmethanamine
CID 143272081

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol?
The IUPAC name of 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol (CID 170288323) is 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol.
What is the SMILES notation for 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol?
The canonical SMILES for 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol is Sc1ccccc1C1=C(c2ccccc2)CCC=C1.
What is the InChIKey of 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol?
The InChIKey is OATWIWPNAJHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16S/c19-18-13-7-6-12-17(18)16-11-5-4-10-15(16)14-8-2-1-3-9-14/h1-3,5-9,11-13,19H,4,10H2.
What are the key properties of 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol?
2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol has a molecular weight of 264.39 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylcyclohexa-1,5-dien-1-yl)benzenethiol is sourced from PubChem (CID 170288323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).