1H-benzo[c][1]benzothiole

C12H10S — CID 91801648

IUPAC1H-benzo[c][1]benzothiole
SMILESC1=CCC23C=CC=CC2=CSC3=C1
InChIInChI=1S/C12H10S/c1-3-7-12-8-4-2-6-11(12)13-9-10(12)5-1/h1-7,9H,8H2
InChIKeyNOGSKKZHQRLHOO-UHFFFAOYSA-N
MW186.28 g/mol
LogP3.57
Rot. Bonds

About 1H-benzo[c][1]benzothiole

1H-benzo[c][1]benzothiole (PubChem CID 91801648) has the molecular formula C12H10S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1H-benzo[c][1]benzothiole.

Molecular Properties

Compound Name1H-benzo[c][1]benzothiole
PubChem CID91801648
Molecular FormulaC12H10S
Molecular Weight186.28 g/mol
Exact Mass186.05
IUPAC Name1H-benzo[c][1]benzothiole
SMILESC1=CCC23C=CC=CC2=CSC3=C1
InChIInChI=1S/C12H10S/c1-3-7-12-8-4-2-6-11(12)13-9-10(12)5-1/h1-7,9H,8H2
InChIKeyNOGSKKZHQRLHOO-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,7a-Dihydrobenzothiophen
CID 21584106
Dibenzo[b,c]thiepine
CID 129705546
(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
CID 134932080
3a,7a-Methano-1-benzothiophene
CID 13266366
1,7a-Dihydro-2-benzothiophene
CID 21196856
4-Methyl-7,7a-dihydro-1-benzothiophene
CID 21614606
3a,9a-Dihydrobenzo[f][1]benzothiole
CID 21939718
1,9a-Dihydrobenzo[f][2]benzothiole
CID 22660379
1,3,3a,4-Tetrahydro-2-benzothiophene
CID 23345412
5,6-Dihydro-1-benzothiophene
CID 53864777
3-Ethenyl-5,6-dihydro-1-benzothiophene
CID 57762784
3-Methyl-3a,7a-dihydro-1-benzothiophene
CID 57901486

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[c][1]benzothiole?
The IUPAC name of 1H-benzo[c][1]benzothiole (CID 91801648) is 1H-benzo[c][1]benzothiole.
What is the SMILES notation for 1H-benzo[c][1]benzothiole?
The canonical SMILES for 1H-benzo[c][1]benzothiole is C1=CCC23C=CC=CC2=CSC3=C1.
What is the InChIKey of 1H-benzo[c][1]benzothiole?
The InChIKey is NOGSKKZHQRLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S/c1-3-7-12-8-4-2-6-11(12)13-9-10(12)5-1/h1-7,9H,8H2.
What are the key properties of 1H-benzo[c][1]benzothiole?
1H-benzo[c][1]benzothiole has a molecular weight of 186.28 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[c][1]benzothiole is sourced from PubChem (CID 91801648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).