3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one

C18H14OS — CID 102581784

IUPAC3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one
SMILESCc1csc2c1-c1ccc3ccccc3c1CCC2=O
InChIInChI=1S/C18H14OS/c1-11-10-20-18-16(19)9-8-14-13-5-3-2-4-12(13)6-7-15(14)17(11)18/h2-7,10H,8-9H2,1H3
InChIKeyKCDFIHNSLCCSHI-UHFFFAOYSA-N
MW278.38 g/mol
LogP5.01
Rot. Bonds

About 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one

3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one (PubChem CID 102581784) has the molecular formula C18H14OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one.

Molecular Properties

Compound Name3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one
PubChem CID102581784
Molecular FormulaC18H14OS
Molecular Weight278.38 g/mol
Exact Mass278.08
IUPAC Name3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one
SMILESCc1csc2c1-c1ccc3ccccc3c1CCC2=O
InChIInChI=1S/C18H14OS/c1-11-10-20-18-16(19)9-8-14-13-5-3-2-4-12(13)6-7-15(14)17(11)18/h2-7,10H,8-9H2,1H3
InChIKeyKCDFIHNSLCCSHI-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one with MolForge

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Related Compounds

2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
CID 24975192
hexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-1(14),2(11),4,6,8,15(24),16,18,20,22,25-undecaene-3,10-dione
CID 11078904
4-naphthalen-1-yl-2,3-dihydrocyclopenta[b]naphthalen-1-one
CID 134969765
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
1-methyl-1,2,11,12-tetrahydrochrysene
CID 174752179
8-chloro-5,6-dihydrochrysene
CID 174309529
7-methyl-3,4-dihydro-2H-phenanthren-1-one
CID 10727167
2-chloro-4H-phenanthrene-1,3-dione
CID 70480508
2-phenyl-1,2,11,12-tetrahydrochrysene
CID 174269120
8-methylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 159418774
ethane;2-(2-methylphenyl)-1-[2-(2-methylphenyl)naphthalen-1-yl]naphthalene
CID 91083814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one?
The IUPAC name of 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one (CID 102581784) is 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one.
What is the SMILES notation for 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one?
The canonical SMILES for 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one is Cc1csc2c1-c1ccc3ccccc3c1CCC2=O.
What is the InChIKey of 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one?
The InChIKey is KCDFIHNSLCCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS/c1-11-10-20-18-16(19)9-8-14-13-5-3-2-4-12(13)6-7-15(14)17(11)18/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one?
3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one has a molecular weight of 278.38 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one is sourced from PubChem (CID 102581784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).