5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole

C18H9NS — CID 167223609

IUPAC5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole
SMILESc1c2c3ccccc3[nH]c2c2sc3ccccc3c2c#1
InChIInChI=1S/C18H9NS/c1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15/h1-8,19H
InChIKeyKLCRSEVVIDKFSK-UHFFFAOYSA-N
MW271.34 g/mol
LogP5.29
Rot. Bonds

About 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole

5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167223609) has the molecular formula C18H9NS and a molecular weight of 271.34 g/mol. Its IUPAC name is 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole
PubChem CID167223609
Molecular FormulaC18H9NS
Molecular Weight271.34 g/mol
Exact Mass271.05
IUPAC Name5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole
SMILESc1c2c3ccccc3[nH]c2c2sc3ccccc3c2c#1
InChIInChI=1S/C18H9NS/c1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15/h1-8,19H
InChIKeyKLCRSEVVIDKFSK-UHFFFAOYSA-N
XLogP5.29
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
CID 145055631
3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 134361459
11,15-dithia-8-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 163979264
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 135242913
6-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 137421875
5,10-dihydroindolo[3,2-b]indole;molecular hydrogen
CID 145382713
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 126517745
6-(5-chloro-2-fluorophenyl)-5H-[1]benzothiolo[3,2-c]carbazole
CID 168762965
13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
CID 58420654
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677

Frequently Asked Questions

What is the IUPAC name of 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole (CID 167223609) is 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole is c1c2c3ccccc3[nH]c2c2sc3ccccc3c2c#1.
What is the InChIKey of 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is KLCRSEVVIDKFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NS/c1-3-7-15-11(5-1)13-9-10-14-12-6-2-4-8-16(12)20-18(14)17(13)19-15/h1-8,19H.
What are the key properties of 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole?
5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 271.34 g/mol, XLogP of 5.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-didehydro-12H-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167223609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).