3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene

C9H11NS2 — CID 171951348

IUPAC3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
SMILESc1nc2c(s1)C1CCCC(C2)S1
InChIInChI=1S/C9H11NS2/c1-2-6-4-7-9(11-5-10-7)8(3-1)12-6/h5-6,8H,1-4H2
InChIKeyHJPONQVRVLXMHQ-UHFFFAOYSA-N
MW197.33 g/mol
LogP3.03
Rot. Bonds

About 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene

3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene (PubChem CID 171951348) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene.

Molecular Properties

Compound Name3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
PubChem CID171951348
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene
SMILESc1nc2c(s1)C1CCCC(C2)S1
InChIInChI=1S/C9H11NS2/c1-2-6-4-7-9(11-5-10-7)8(3-1)12-6/h5-6,8H,1-4H2
InChIKeyHJPONQVRVLXMHQ-UHFFFAOYSA-N
XLogP3.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 23038095
(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 162494432
N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079691
(7R)-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 124547744
4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 45121902
(6S)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 86316863
N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62078789
5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 580614
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetic acid
CID 84667789
8-(methylamino)-6-(thian-4-ylmethyl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 23554653
2-(7-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)acetonitrile
CID 13173146
6-cyclobut-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(3-methylcyclohex-2-en-1-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 90941448

Frequently Asked Questions

What is the IUPAC name of 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The IUPAC name of 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene (CID 171951348) is 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene.
What is the SMILES notation for 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The canonical SMILES for 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene is c1nc2c(s1)C1CCCC(C2)S1.
What is the InChIKey of 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
The InChIKey is HJPONQVRVLXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-2-6-4-7-9(11-5-10-7)8(3-1)12-6/h5-6,8H,1-4H2.
What are the key properties of 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene?
3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene has a molecular weight of 197.33 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dithia-5-azatricyclo[6.3.1.02,6]dodeca-2(6),4-diene is sourced from PubChem (CID 171951348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).