2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile

C9H16N2O2S2 — CID 107271376

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
SMILESCC1(C)CCN(S(=O)(=O)CC#N)CCS1
InChIInChI=1S/C9H16N2O2S2/c1-9(2)3-5-11(6-7-14-9)15(12,13)8-4-10/h3,5-8H2,1-2H3
InChIKeyZCZKOIPNGIRGDH-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.06
Rot. Bonds2

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile (PubChem CID 107271376) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
PubChem CID107271376
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
SMILESCC1(C)CCN(S(=O)(=O)CC#N)CCS1
InChIInChI=1S/C9H16N2O2S2/c1-9(2)3-5-11(6-7-14-9)15(12,13)8-4-10/h3,5-8H2,1-2H3
InChIKeyZCZKOIPNGIRGDH-UHFFFAOYSA-N
XLogP1.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
CID 107271352
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039
1-ethylsulfonyl-4-methylpiperidine-4-carbonitrile
CID 103990296
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
CID 107456569
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]piperidin-4-yl]methanamine
CID 107460025
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonylmethyl]aniline
CID 107452671
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile (CID 107271376) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile is CC1(C)CCN(S(=O)(=O)CC#N)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile?
The InChIKey is ZCZKOIPNGIRGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-9(2)3-5-11(6-7-14-9)15(12,13)8-4-10/h3,5-8H2,1-2H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile has a molecular weight of 248.37 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile is sourced from PubChem (CID 107271376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).