(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C12H15NOS — CID 168909532

IUPAC(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCc1sc2c(c1C#N)[C@@](C)(CO)CCC2
InChIInChI=1S/C12H15NOS/c1-8-9(6-13)11-10(15-8)4-3-5-12(11,2)7-14/h14H,3-5,7H2,1-2H3/t12-/m1/s1
InChIKeyFVOQHTMROBYWFW-GFCCVEGCSA-N
MW221.32 g/mol
LogP2.51
Rot. Bonds1

About (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168909532) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168909532
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCc1sc2c(c1C#N)[C@@](C)(CO)CCC2
InChIInChI=1S/C12H15NOS/c1-8-9(6-13)11-10(15-8)4-3-5-12(11,2)7-14/h14H,3-5,7H2,1-2H3/t12-/m1/s1
InChIKeyFVOQHTMROBYWFW-GFCCVEGCSA-N
XLogP2.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

N'-[(4R)-3-cyano-4-ethynyl-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 162375647
2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile
CID 177181224
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-pent-4-ynyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylic acid
CID 168910298
2,4,5-trimethylthiophene-3-carbonitrile
CID 20818008
[(8R)-8-methyl-6,7-dihydro-5H-quinolin-8-yl]methanol
CID 154608477
2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole
CID 130511752
2-cyano-N-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]-3-methylbenzenesulfonamide
CID 97245643
ethyl 3-cyano-2-(2,5-dimethylpyrrol-1-yl)-1'-methyl-4'-(oxomethylidene)spiro[6,7-dihydro-5H-1-benzothiophene-4,6'-piperidine]-3'-carboxylate
CID 178027306
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
3-[(1R)-1-methyl-2-oxocyclopentyl]propanenitrile
CID 124706696
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168909532) is (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is Cc1sc2c(c1C#N)[C@@](C)(CO)CCC2.
What is the InChIKey of (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is FVOQHTMROBYWFW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-9(6-13)11-10(15-8)4-3-5-12(11,2)7-14/h14H,3-5,7H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 221.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168909532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).