(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene

C15H19N2S+ — CID 1403588

IUPAC(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESC[C@@]12CCC[NH+]1CCSc1c2[nH]c2ccccc12
InChIInChI=1S/C15H18N2S/c1-15-7-4-8-17(15)9-10-18-13-11-5-2-3-6-12(11)16-14(13)15/h2-3,5-6,16H,4,7-10H2,1H3/p+1/t15-/m0/s1
InChIKeyOEMFDGDCWLTWJT-HNNXBMFYSA-O
MW259.40 g/mol
LogP2.17
Rot. Bonds

About (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene

(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene (PubChem CID 1403588) has the molecular formula C15H19N2S+ and a molecular weight of 259.40 g/mol. Its IUPAC name is (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene.

Molecular Properties

Compound Name(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene
PubChem CID1403588
Molecular FormulaC15H19N2S+
Molecular Weight259.40 g/mol
Exact Mass259.13
IUPAC Name(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene
SMILESC[C@@]12CCC[NH+]1CCSc1c2[nH]c2ccccc12
InChIInChI=1S/C15H18N2S/c1-15-7-4-8-17(15)9-10-18-13-11-5-2-3-6-12(11)16-14(13)15/h2-3,5-6,16H,4,7-10H2,1H3/p+1/t15-/m0/s1
InChIKeyOEMFDGDCWLTWJT-HNNXBMFYSA-O
XLogP2.17
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
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1,1,2,2,3,3,4,4-octamethyl-9H-carbazole
CID 142734901
2-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,4'-thiane]
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CID 68954030
9H-carbazole;ethane
CID 91098062
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CID 145072085
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CID 173176825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene?
The IUPAC name of (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene (CID 1403588) is (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene.
What is the SMILES notation for (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene?
The canonical SMILES for (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene is C[C@@]12CCC[NH+]1CCSc1c2[nH]c2ccccc12.
What is the InChIKey of (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene?
The InChIKey is OEMFDGDCWLTWJT-HNNXBMFYSA-O. The full InChI is InChI=1S/C15H18N2S/c1-15-7-4-8-17(15)9-10-18-13-11-5-2-3-6-12(11)16-14(13)15/h2-3,5-6,16H,4,7-10H2,1H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene?
(2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene has a molecular weight of 259.40 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-9-thia-17-aza-6-azoniatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),11,13,15-tetraene is sourced from PubChem (CID 1403588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).