7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

C15H16ClNS — CID 14836289

IUPAC7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=C(C)c1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C15H16ClNS/c1-9(2)15-11-8-17(3)7-6-10-12(16)4-5-13(18-15)14(10)11/h4-5H,1,6-8H2,2-3H3
InChIKeyPNAGOGQPUDMLLO-UHFFFAOYSA-N
MW277.82 g/mol
LogP4.58
Rot. Bonds1

About 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene

7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 14836289) has the molecular formula C15H16ClNS and a molecular weight of 277.82 g/mol. Its IUPAC name is 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID14836289
Molecular FormulaC15H16ClNS
Molecular Weight277.82 g/mol
Exact Mass277.07
IUPAC Name7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC=C(C)c1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIInChI=1S/C15H16ClNS/c1-9(2)15-11-8-17(3)7-6-10-12(16)4-5-13(18-15)14(10)11/h4-5H,1,6-8H2,2-3H3
InChIKeyPNAGOGQPUDMLLO-UHFFFAOYSA-N
XLogP4.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 14836289) is 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is C=C(C)c1sc2ccc(Cl)c3c2c1CN(C)CC3.
What is the InChIKey of 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is PNAGOGQPUDMLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNS/c1-9(2)15-11-8-17(3)7-6-10-12(16)4-5-13(18-15)14(10)11/h4-5H,1,6-8H2,2-3H3.
What are the key properties of 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 277.82 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-methyl-2-prop-1-en-2-yl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 14836289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).