(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride

C13H15ClN2S — CID 3058851

IUPAC(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1[C@@H]2N=C2SCCN21
InChIInChI=1S/C13H14N2S.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13;/h1-4,11-12H,5-8H2;1H/t11-,12+;/m0./s1
InChIKeyZDFJCSCPCOLHJK-ZVWHLABXSA-N
MW266.80 g/mol
LogP2.88
Rot. Bonds

About (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride

(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride (PubChem CID 3058851) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride.

Molecular Properties

Compound Name(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride
PubChem CID3058851
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride
SMILESCl.c1ccc2c(c1)CC[C@H]1[C@@H]2N=C2SCCN21
InChIInChI=1S/C13H14N2S.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13;/h1-4,11-12H,5-8H2;1H/t11-,12+;/m0./s1
InChIKeyZDFJCSCPCOLHJK-ZVWHLABXSA-N
XLogP2.88
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride?
The IUPAC name of (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride (CID 3058851) is (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride.
What is the SMILES notation for (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride?
The canonical SMILES for (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride is Cl.c1ccc2c(c1)CC[C@H]1[C@@H]2N=C2SCCN21.
What is the InChIKey of (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride?
The InChIKey is ZDFJCSCPCOLHJK-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H14N2S.ClH/c1-2-4-10-9(3-1)5-6-11-12(10)14-13-15(11)7-8-16-13;/h1-4,11-12H,5-8H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride?
(1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride has a molecular weight of 266.80 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-14-thia-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,15-tetraene;hydrochloride is sourced from PubChem (CID 3058851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).