(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol

C17H20S2 — CID 153336613

IUPAC(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol
SMILESCC(C)c1cccc(/C(S)=C(/S)C2=CC=CCC2)c1
InChIInChI=1S/C17H20S2/c1-12(2)14-9-6-10-15(11-14)17(19)16(18)13-7-4-3-5-8-13/h3-4,6-7,9-12,18-19H,5,8H2,1-2H3/b17-16-
InChIKeyXHFHVDSQDUVQCV-MSUUIHNZSA-N
MW288.48 g/mol
LogP5.61
Rot. Bonds3

About (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol

(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol (PubChem CID 153336613) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol.

Molecular Properties

Compound Name(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol
PubChem CID153336613
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol
SMILESCC(C)c1cccc(/C(S)=C(/S)C2=CC=CCC2)c1
InChIInChI=1S/C17H20S2/c1-12(2)14-9-6-10-15(11-14)17(19)16(18)13-7-4-3-5-8-13/h3-4,6-7,9-12,18-19H,5,8H2,1-2H3/b17-16-
InChIKeyXHFHVDSQDUVQCV-MSUUIHNZSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol with MolForge

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Related Compounds

1-(2-cyclohexa-1,3-dien-1-yl-1,1-difluoroethyl)-3-propan-2-ylbenzene
CID 167455911
1-chloro-4-propan-2-ylbenzene;ethane;1-fluoro-3-propan-2-ylbenzene;1-propan-2-ylcyclohexa-1,3-diene
CID 164524633
N-methyl-1-(3-propan-2-ylphenyl)ethanimine
CID 59110491
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082
5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal
CID 163825887
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
(3-methylazetidin-1-yl)-(3-propan-2-ylphenyl)methanone
CID 176864496
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol?
The IUPAC name of (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol (CID 153336613) is (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol.
What is the SMILES notation for (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol?
The canonical SMILES for (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol is CC(C)c1cccc(/C(S)=C(/S)C2=CC=CCC2)c1.
What is the InChIKey of (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol?
The InChIKey is XHFHVDSQDUVQCV-MSUUIHNZSA-N. The full InChI is InChI=1S/C17H20S2/c1-12(2)14-9-6-10-15(11-14)17(19)16(18)13-7-4-3-5-8-13/h3-4,6-7,9-12,18-19H,5,8H2,1-2H3/b17-16-.
What are the key properties of (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol?
(Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol has a molecular weight of 288.48 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexa-1,3-dien-1-yl-2-(3-propan-2-ylphenyl)ethene-1,2-dithiol is sourced from PubChem (CID 153336613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).