(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one

C14H15NOS — CID 139492537

IUPAC(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one
SMILESCC1(C)[C@@]23CC(=O)C=C[C@@]12c1cscc1CN3
InChIInChI=1S/C14H15NOS/c1-12(2)13-4-3-10(16)5-14(12,13)15-6-9-7-17-8-11(9)13/h3-4,7-8,15H,5-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyOZJGDJQTRBSULA-KGLIPLIRSA-N
MW245.35 g/mol
LogP2.40
Rot. Bonds

About (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one

(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one (PubChem CID 139492537) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one.

Molecular Properties

Compound Name(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one
PubChem CID139492537
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one
SMILESCC1(C)[C@@]23CC(=O)C=C[C@@]12c1cscc1CN3
InChIInChI=1S/C14H15NOS/c1-12(2)13-4-3-10(16)5-14(12,13)15-6-9-7-17-8-11(9)13/h3-4,7-8,15H,5-6H2,1-2H3/t13-,14+/m1/s1
InChIKeyOZJGDJQTRBSULA-KGLIPLIRSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one?
The IUPAC name of (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one (CID 139492537) is (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one.
What is the SMILES notation for (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one?
The canonical SMILES for (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one is CC1(C)[C@@]23CC(=O)C=C[C@@]12c1cscc1CN3.
What is the InChIKey of (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one?
The InChIKey is OZJGDJQTRBSULA-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H15NOS/c1-12(2)13-4-3-10(16)5-14(12,13)15-6-9-7-17-8-11(9)13/h3-4,7-8,15H,5-6H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one?
(1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one has a molecular weight of 245.35 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-14,14-dimethyl-4-thia-8-azatetracyclo[7.4.1.01,9.02,6]tetradeca-2,5,12-trien-11-one is sourced from PubChem (CID 139492537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).