2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile

C10H9NOS — CID 117282448

IUPAC2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile
SMILESCC1(C)Oc2cc(C#N)ccc2S1
InChIInChI=1S/C10H9NOS/c1-10(2)12-8-5-7(6-11)3-4-9(8)13-10/h3-5H,1-2H3
InChIKeyNORQCOMRAYKMEU-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.78
Rot. Bonds

About 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile

2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile (PubChem CID 117282448) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile
PubChem CID117282448
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile
SMILESCC1(C)Oc2cc(C#N)ccc2S1
InChIInChI=1S/C10H9NOS/c1-10(2)12-8-5-7(6-11)3-4-9(8)13-10/h3-5H,1-2H3
InChIKeyNORQCOMRAYKMEU-UHFFFAOYSA-N
XLogP2.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethyl-1,3-benzoxathiol-6-yl)cyclopentan-1-amine
CID 117377637
2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)propanoic acid
CID 117349379
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
4-amino-3-methylbenzonitrile
CID 7010316
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
CID 10535622
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
10-ethylphenoxazine-3,7-dicarbonitrile
CID 102137564
2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
CID 14517982
2,2-dimethyl-4-pyridin-4-ylchromene-6-carbonitrile
CID 15681331
1,3-benzoxathiole-5-carbonitrile
CID 117276190
2,2-dimethyl-4,5-dihydro-3H-1,4-benzoxazepine-7-carbonitrile;hydrochloride
CID 135149530

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile (CID 117282448) is 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile is CC1(C)Oc2cc(C#N)ccc2S1.
What is the InChIKey of 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile?
The InChIKey is NORQCOMRAYKMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-10(2)12-8-5-7(6-11)3-4-9(8)13-10/h3-5H,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile?
2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile has a molecular weight of 191.25 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-benzoxathiole-6-carbonitrile is sourced from PubChem (CID 117282448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).