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

C14H14ClNS — CID 22161605

IUPAC7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC/C=C/c1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H14ClNS/c1-2-3-12-10-8-16-7-6-9-11(15)4-5-13(17-12)14(9)10/h2-5,16H,6-8H2,1H3/b3-2+
InChIKeyTXWZRSBXFQAHQZ-NSCUHMNNSA-N
MW263.79 g/mol
LogP4.23
Rot. Bonds1

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

7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (PubChem CID 22161605) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.

Molecular Properties

Compound Name7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
PubChem CID22161605
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
SMILESC/C=C/c1sc2ccc(Cl)c3c2c1CNCC3
InChIInChI=1S/C14H14ClNS/c1-2-3-12-10-8-16-7-6-9-11(15)4-5-13(17-12)14(9)10/h2-5,16H,6-8H2,1H3/b3-2+
InChIKeyTXWZRSBXFQAHQZ-NSCUHMNNSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The IUPAC name of 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene (CID 22161605) is 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene.
What is the SMILES notation for 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The canonical SMILES for 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is C/C=C/c1sc2ccc(Cl)c3c2c1CNCC3.
What is the InChIKey of 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
The InChIKey is TXWZRSBXFQAHQZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H14ClNS/c1-2-3-12-10-8-16-7-6-9-11(15)4-5-13(17-12)14(9)10/h2-5,16H,6-8H2,1H3/b3-2+.
What are the key properties of 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene?
7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene has a molecular weight of 263.79 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-prop-1-enyl]-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene is sourced from PubChem (CID 22161605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).