(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide

C14H17NO2S — CID 124714721

IUPAC(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide
SMILESCc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S(=O)(=O)N2
InChIInChI=1S/C14H17NO2S/c1-8-2-5-12-11(6-8)13-9-3-4-10(7-9)14(13)18(16,17)15-12/h2,5-6,9-10,13-15H,3-4,7H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyMWROONBPKINMAU-DUBDDPSESA-N
MW263.36 g/mol
LogP2.63
Rot. Bonds

About (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide

(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide (PubChem CID 124714721) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide.

Molecular Properties

Compound Name(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide
PubChem CID124714721
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide
SMILESCc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S(=O)(=O)N2
InChIInChI=1S/C14H17NO2S/c1-8-2-5-12-11(6-8)13-9-3-4-10(7-9)14(13)18(16,17)15-12/h2,5-6,9-10,13-15H,3-4,7H2,1H3/t9-,10-,13+,14+/m0/s1
InChIKeyMWROONBPKINMAU-DUBDDPSESA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide?
The IUPAC name of (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide (CID 124714721) is (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide.
What is the SMILES notation for (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide?
The canonical SMILES for (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide is Cc1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S(=O)(=O)N2.
What is the InChIKey of (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide?
The InChIKey is MWROONBPKINMAU-DUBDDPSESA-N. The full InChI is InChI=1S/C14H17NO2S/c1-8-2-5-12-11(6-8)13-9-3-4-10(7-9)14(13)18(16,17)15-12/h2,5-6,9-10,13-15H,3-4,7H2,1H3/t9-,10-,13+,14+/m0/s1.
What are the key properties of (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide?
(1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide has a molecular weight of 263.36 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R,12S)-5-methyl-10λ6-thia-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene 10,10-dioxide is sourced from PubChem (CID 124714721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).