10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

C21H14S — CID 11472054

IUPAC10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILESCSc1cc2ccccc2c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C21H14S/c1-22-18-12-14-6-2-3-9-15(14)20-16-10-4-7-13-8-5-11-17(19(13)16)21(18)20/h2-12H,1H3
InChIKeyGTNWQIUAINUSNK-UHFFFAOYSA-N
MW298.41 g/mol
LogP6.36
Rot. Bonds1

About 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (PubChem CID 11472054) has the molecular formula C21H14S and a molecular weight of 298.41 g/mol. Its IUPAC name is 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.

Molecular Properties

Compound Name10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
PubChem CID11472054
Molecular FormulaC21H14S
Molecular Weight298.41 g/mol
Exact Mass298.08
IUPAC Name10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILESCSc1cc2ccccc2c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C21H14S/c1-22-18-12-14-6-2-3-9-15(14)20-16-10-4-7-13-8-5-11-17(19(13)16)21(18)20/h2-12H,1H3
InChIKeyGTNWQIUAINUSNK-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
ethane;fluoranthene;triphenylene
CID 160720447
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
7-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 142347629
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
CID 123897654
undecacyclo[27.11.1.111,15.02,28.04,26.05,23.08,22.010,20.030,35.037,41.019,42]dotetraconta-1(40),2(28),3,5(23),6,8,10(20),11,13,15(42),16,18,21,24,26,29(41),30,32,34,36,38-henicosaene
CID 163913395
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
4-methylsulfanylbenzo[a]anthracene
CID 134198751
coronene;ethane;hexacyclo[12.8.0.02,11.03,8.04,22.016,21]docosa-1(22),2(11),3(8),4,6,9,12,14,16,18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;pentacene
CID 159217164
fluoranthene
CID 139203734
benzo[k]fluoranthene;ethane
CID 142369852
3,14-di(phenanthren-9-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479839

Frequently Asked Questions

What is the IUPAC name of 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The IUPAC name of 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (CID 11472054) is 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.
What is the SMILES notation for 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The canonical SMILES for 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is CSc1cc2ccccc2c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The InChIKey is GTNWQIUAINUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14S/c1-22-18-12-14-6-2-3-9-15(14)20-16-10-4-7-13-8-5-11-17(19(13)16)21(18)20/h2-12H,1H3.
What are the key properties of 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene has a molecular weight of 298.41 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfanylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is sourced from PubChem (CID 11472054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).