10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene

C11H13NS — CID 139910118

IUPAC10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene
SMILESC1=CC2NC3CCCSC3=CC2=C1
InChIInChI=1S/C11H13NS/c1-3-8-7-11-10(5-2-6-13-11)12-9(8)4-1/h1,3-4,7,9-10,12H,2,5-6H2
InChIKeyKDAGWUTUTNTWFM-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.23
Rot. Bonds

About 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene

10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene (PubChem CID 139910118) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene.

Molecular Properties

Compound Name10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene
PubChem CID139910118
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene
SMILESC1=CC2NC3CCCSC3=CC2=C1
InChIInChI=1S/C11H13NS/c1-3-8-7-11-10(5-2-6-13-11)12-9(8)4-1/h1,3-4,7,9-10,12H,2,5-6H2
InChIKeyKDAGWUTUTNTWFM-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4a,5-tetrahydro-2H-1,4-benzothiazine
CID 21873687
5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 66658462
3,3-Dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
CID 66765765
1,2,3a,4,5,5a,6,7-Octahydrothieno[2,3-c]quinoline
CID 66941998
3,4,4a,5,6,7-hexahydro-2H-thiopyrano[3,2-b]pyridine
CID 69235985
3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
CID 87328920
13-Thia-3-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,5,7,9,11,14,16-heptaene
CID 87879566
2,6-Dimethyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole
CID 89495236
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
5,6,7,7a-Tetrahydrothieno[2,3-c]pyridine
CID 123181149
2-methylidene-5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridine
CID 129089016
8-Methylsulfanyl-1,2,6,7,8,8a-hexahydroquinoline
CID 132005026

Frequently Asked Questions

What is the IUPAC name of 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene?
The IUPAC name of 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene (CID 139910118) is 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene.
What is the SMILES notation for 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene?
The canonical SMILES for 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene is C1=CC2NC3CCCSC3=CC2=C1.
What is the InChIKey of 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene?
The InChIKey is KDAGWUTUTNTWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-8-7-11-10(5-2-6-13-11)12-9(8)4-1/h1,3-4,7,9-10,12H,2,5-6H2.
What are the key properties of 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene?
10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene has a molecular weight of 191.30 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-2-azatricyclo[7.4.0.03,7]trideca-4,6,8-triene is sourced from PubChem (CID 139910118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).