10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C12H10ClNS — CID 138500591

IUPAC10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC1(C)c2ccsc2-c2ccc(Cl)nc21
InChIInChI=1S/C12H10ClNS/c1-12(2)8-5-6-15-10(8)7-3-4-9(13)14-11(7)12/h3-6H,1-2H3
InChIKeyJWYBCXMCZUDNAB-UHFFFAOYSA-N
MW235.74 g/mol
LogP4.10
Rot. Bonds

About 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 138500591) has the molecular formula C12H10ClNS and a molecular weight of 235.74 g/mol. Its IUPAC name is 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID138500591
Molecular FormulaC12H10ClNS
Molecular Weight235.74 g/mol
Exact Mass235.02
IUPAC Name10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC1(C)c2ccsc2-c2ccc(Cl)nc21
InChIInChI=1S/C12H10ClNS/c1-12(2)8-5-6-15-10(8)7-3-4-9(13)14-11(7)12/h3-6H,1-2H3
InChIKeyJWYBCXMCZUDNAB-UHFFFAOYSA-N
XLogP4.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 138500591) is 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is CC1(C)c2ccsc2-c2ccc(Cl)nc21.
What is the InChIKey of 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is JWYBCXMCZUDNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNS/c1-12(2)8-5-6-15-10(8)7-3-4-9(13)14-11(7)12/h3-6H,1-2H3.
What are the key properties of 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 235.74 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7,7-dimethyl-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 138500591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).