6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile

C14H13NS — CID 154071173

IUPAC6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)SC1=C(CCCC1)C2
InChIInChI=1S/C14H13NS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)16-14(12)7-10/h5-7H,1-4,8H2
InChIKeyLJCYPMCKRFICKJ-UHFFFAOYSA-N
MW227.33 g/mol
LogP4.03
Rot. Bonds

About 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile

6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile (PubChem CID 154071173) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile
PubChem CID154071173
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)SC1=C(CCCC1)C2
InChIInChI=1S/C14H13NS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)16-14(12)7-10/h5-7H,1-4,8H2
InChIKeyLJCYPMCKRFICKJ-UHFFFAOYSA-N
XLogP4.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile?
The IUPAC name of 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile (CID 154071173) is 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile is N#Cc1ccc2c(c1)SC1=C(CCCC1)C2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile?
The InChIKey is LJCYPMCKRFICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c15-9-10-5-6-12-8-11-3-1-2-4-13(11)16-14(12)7-10/h5-7H,1-4,8H2.
What are the key properties of 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile?
6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile has a molecular weight of 227.33 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-thioxanthene-3-carbonitrile is sourced from PubChem (CID 154071173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).