12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole

C21H17NS — CID 139441699

IUPAC12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C21H17NS/c1-13(2)22-17-9-5-3-7-14(17)15-11-12-19-20(21(15)22)16-8-4-6-10-18(16)23-19/h3-13H,1-2H3
InChIKeyQWWMNNIRZZYAQJ-UHFFFAOYSA-N
MW315.44 g/mol
LogP6.74
Rot. Bonds1

About 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole

12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 139441699) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID139441699
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)n1c2ccccc2c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C21H17NS/c1-13(2)22-17-9-5-3-7-14(17)15-11-12-19-20(21(15)22)16-8-4-6-10-18(16)23-19/h3-13H,1-2H3
InChIKeyQWWMNNIRZZYAQJ-UHFFFAOYSA-N
XLogP6.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
11-propan-2-ylbenzo[a]carbazole
CID 118058944
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167453883
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142489542
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
9-chloro-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 166009350

Frequently Asked Questions

What is the IUPAC name of 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 139441699) is 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole is CC(C)n1c2ccccc2c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is QWWMNNIRZZYAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-13(2)22-17-9-5-3-7-14(17)15-11-12-19-20(21(15)22)16-8-4-6-10-18(16)23-19/h3-13H,1-2H3.
What are the key properties of 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole?
12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 315.44 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 139441699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).