2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate

C18H22S2 — CID 123189116

IUPAC2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate
SMILESCC1C=CC=CC1CC(=S)SC(C)(C)c1ccccc1
InChIInChI=1S/C18H22S2/c1-14-9-7-8-10-15(14)13-17(19)20-18(2,3)16-11-5-4-6-12-16/h4-12,14-15H,13H2,1-3H3
InChIKeySADMBBWSEUGFHA-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.75
Rot. Bonds4

About 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate

2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate (PubChem CID 123189116) has the molecular formula C18H22S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate
PubChem CID123189116
Molecular FormulaC18H22S2
Molecular Weight302.51 g/mol
Exact Mass302.12
IUPAC Name2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate
SMILESCC1C=CC=CC1CC(=S)SC(C)(C)c1ccccc1
InChIInChI=1S/C18H22S2/c1-14-9-7-8-10-15(14)13-17(19)20-18(2,3)16-11-5-4-6-12-16/h4-12,14-15H,13H2,1-3H3
InChIKeySADMBBWSEUGFHA-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10193325
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
S-(2-phenylpropan-2-yl) chloromethanethioate
CID 13089654
1-cyclopenta-2,4-dien-1-yl-1-phenylethanol
CID 12574787
(1-cyclopenta-2,4-dien-1-yl-1-phenylethyl)benzene
CID 141345975
1-[(2-methylcyclopentyl)amino]-2-phenylpropan-2-ol
CID 63277919
[(6-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]benzene
CID 123994416
2,3-dimethyl-N-(2-methyl-2-phenylpropyl)cyclohexan-1-amine
CID 64762295
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
(1-cyclohexa-2,4-dien-1-yl-2-phenylpropan-2-yl)benzene
CID 163514556
3-(2-phenylpropan-2-yloxy)phenol
CID 54130894

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate?
The IUPAC name of 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate (CID 123189116) is 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate?
The canonical SMILES for 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate is CC1C=CC=CC1CC(=S)SC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate?
The InChIKey is SADMBBWSEUGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S2/c1-14-9-7-8-10-15(14)13-17(19)20-18(2,3)16-11-5-4-6-12-16/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate?
2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate has a molecular weight of 302.51 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-(6-methylcyclohexa-2,4-dien-1-yl)ethanedithioate is sourced from PubChem (CID 123189116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).