(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

C17H19NS — CID 137454915

IUPAC(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1ccccc1N1C2CC(C)(c3ccsc32)[C@@H]1C
InChIInChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3/t12-,15?,17?/m0/s1
InChIKeyUMBVHHXSFBBYPD-VWDMACCTSA-N
MW269.41 g/mol
LogP4.67
Rot. Bonds1

About (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene

(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 137454915) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID137454915
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCc1ccccc1N1C2CC(C)(c3ccsc32)[C@@H]1C
InChIInChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3/t12-,15?,17?/m0/s1
InChIKeyUMBVHHXSFBBYPD-VWDMACCTSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 137454915) is (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is Cc1ccccc1N1C2CC(C)(c3ccsc32)[C@@H]1C.
What is the InChIKey of (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is UMBVHHXSFBBYPD-VWDMACCTSA-N. The full InChI is InChI=1S/C17H19NS/c1-11-6-4-5-7-14(11)18-12(2)17(3)10-15(18)16-13(17)8-9-19-16/h4-9,12,15H,10H2,1-3H3/t12-,15?,17?/m0/s1.
What are the key properties of (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene?
(8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 269.41 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7,8-dimethyl-9-(2-methylphenyl)-3-thia-9-azatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 137454915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).