methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane

C19H25NOS — CID 169195900

IUPACmethylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane
SMILESC=S(=O)(c1ccc(C)cc1)n1cc(C)c2c1CC(C)(C)CC2
InChIInChI=1S/C19H25NOS/c1-14-6-8-16(9-7-14)22(5,21)20-13-15(2)17-10-11-19(3,4)12-18(17)20/h6-9,13H,5,10-12H2,1-4H3
InChIKeyWKFUUVSMQKJNQD-UHFFFAOYSA-N
MW315.48 g/mol
LogP4.16
Rot. Bonds2

About methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane

methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane (PubChem CID 169195900) has the molecular formula C19H25NOS and a molecular weight of 315.48 g/mol. Its IUPAC name is methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane
PubChem CID169195900
Molecular FormulaC19H25NOS
Molecular Weight315.48 g/mol
Exact Mass315.17
IUPAC Namemethylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane
SMILESC=S(=O)(c1ccc(C)cc1)n1cc(C)c2c1CC(C)(C)CC2
InChIInChI=1S/C19H25NOS/c1-14-6-8-16(9-7-14)22(5,21)20-13-15(2)17-10-11-19(3,4)12-18(17)20/h6-9,13H,5,10-12H2,1-4H3
InChIKeyWKFUUVSMQKJNQD-UHFFFAOYSA-N
XLogP4.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 54.16
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

methylidene-(4-methylphenyl)-oxo-pyrrolidin-1-yl-λ6-sulfane
CID 143971562
(6S)-6-(difluoromethyl)-6-methoxy-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indole-3-sulfonyl chloride
CID 177334438
(6S)-6-(difluoromethyl)-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-5,7-dihydro-4H-indole-3-sulfonyl chloride
CID 177334346
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
1-(4-methylphenyl)sulfonyl-3-phenyl-4,5,6,7-tetrahydroindole
CID 134950379
4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
(6R)-6-(difluoromethyl)-6-methoxy-1-(4-methylphenyl)sulfonyl-5,7-dihydro-4H-indole
CID 177334257
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
CID 177334193
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
3,3,8-trimethyl-2,4-dihydro-1H-naphthalene
CID 59978113

Frequently Asked Questions

What is the IUPAC name of methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane?
The IUPAC name of methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane (CID 169195900) is methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane.
What is the SMILES notation for methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane?
The canonical SMILES for methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane is C=S(=O)(c1ccc(C)cc1)n1cc(C)c2c1CC(C)(C)CC2.
What is the InChIKey of methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane?
The InChIKey is WKFUUVSMQKJNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS/c1-14-6-8-16(9-7-14)22(5,21)20-13-15(2)17-10-11-19(3,4)12-18(17)20/h6-9,13H,5,10-12H2,1-4H3.
What are the key properties of methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane?
methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane has a molecular weight of 315.48 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-(4-methylphenyl)-oxo-(3,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)-λ6-sulfane is sourced from PubChem (CID 169195900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).