ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile

C13H17NS — CID 144911990

IUPACethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile
SMILESCC.CC1CCSc2cc(C#N)ccc21
InChIInChI=1S/C11H11NS.C2H6/c1-8-4-5-13-11-6-9(7-12)2-3-10(8)11;1-2/h2-3,6,8H,4-5H2,1H3;1-2H3
InChIKeyAAXWGLCTBVWLOT-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.18
Rot. Bonds

About ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile

ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile (PubChem CID 144911990) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile.

Molecular Properties

Compound Nameethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile
PubChem CID144911990
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Nameethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile
SMILESCC.CC1CCSc2cc(C#N)ccc21
InChIInChI=1S/C11H11NS.C2H6/c1-8-4-5-13-11-6-9(7-12)2-3-10(8)11;1-2/h2-3,6,8H,4-5H2,1H3;1-2H3
InChIKeyAAXWGLCTBVWLOT-UHFFFAOYSA-N
XLogP4.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-4-methyl-3,4-dihydro-2H-thiochromene
CID 144911984
7-methoxy-4-methyl-3,4-dihydro-2H-thiochromene
CID 121216944
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
(4R)-4-methyl-3,4-dihydro-2H-thiochromene-7-carboxylic acid
CID 59089463
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
5,6-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 118900077
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
CID 114827342
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
1,3-benzoxathiole-5-carbonitrile
CID 117276190
1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
CID 154531997
3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 104849659

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile?
The IUPAC name of ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile (CID 144911990) is ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile.
What is the SMILES notation for ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile?
The canonical SMILES for ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile is CC.CC1CCSc2cc(C#N)ccc21.
What is the InChIKey of ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile?
The InChIKey is AAXWGLCTBVWLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS.C2H6/c1-8-4-5-13-11-6-9(7-12)2-3-10(8)11;1-2/h2-3,6,8H,4-5H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile?
ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile has a molecular weight of 219.35 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3,4-dihydro-2H-thiochromene-7-carbonitrile is sourced from PubChem (CID 144911990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).