5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile

C13H15NS — CID 96610343

IUPAC5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile
SMILESCC(C)c1c(C#N)ccc2c1CCSC2
InChIInChI=1S/C13H15NS/c1-9(2)13-10(7-14)3-4-11-8-15-6-5-12(11)13/h3-4,9H,5-6,8H2,1-2H3
InChIKeyBCOBWHOPBPBUKJ-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.47
Rot. Bonds1

About 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile

5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile (PubChem CID 96610343) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile.

Molecular Properties

Compound Name5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile
PubChem CID96610343
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile
SMILESCC(C)c1c(C#N)ccc2c1CCSC2
InChIInChI=1S/C13H15NS/c1-9(2)13-10(7-14)3-4-11-8-15-6-5-12(11)13/h3-4,9H,5-6,8H2,1-2H3
InChIKeyBCOBWHOPBPBUKJ-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile?
The IUPAC name of 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile (CID 96610343) is 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile.
What is the SMILES notation for 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile?
The canonical SMILES for 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile is CC(C)c1c(C#N)ccc2c1CCSC2.
What is the InChIKey of 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile?
The InChIKey is BCOBWHOPBPBUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-9(2)13-10(7-14)3-4-11-8-15-6-5-12(11)13/h3-4,9H,5-6,8H2,1-2H3.
What are the key properties of 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile?
5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3,4-dihydro-1H-isothiochromene-6-carbonitrile is sourced from PubChem (CID 96610343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).