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

C11H20N2O2S2 — CID 107271352

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H20N2O2S2/c1-4-10(9-12)17(14,15)13-6-5-11(2,3)16-8-7-13/h10H,4-8H2,1-3H3
InChIKeyMJHLRURREZFTBJ-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.84
Rot. Bonds3

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

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile (PubChem CID 107271352) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
PubChem CID107271352
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C11H20N2O2S2/c1-4-10(9-12)17(14,15)13-6-5-11(2,3)16-8-7-13/h10H,4-8H2,1-3H3
InChIKeyMJHLRURREZFTBJ-UHFFFAOYSA-N
XLogP1.84
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459915
2-(3-methylazetidin-1-yl)sulfonylbutanenitrile
CID 130634227
4-(3-chloro-2-methylpropyl)sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458005
1-(1-cyanopropylsulfonyl)pyrrolidine-3-carboxamide
CID 103850382
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]propan-1-ol
CID 107459905
N-[1-(1-cyanopropylsulfonyl)piperidin-4-yl]acetamide
CID 112705178
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
1-[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107460054
[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)sulfonyl]-4-methylbenzonitrile
CID 107271362
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile (CID 107271352) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile is CCC(C#N)S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile?
The InChIKey is MJHLRURREZFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-4-10(9-12)17(14,15)13-6-5-11(2,3)16-8-7-13/h10H,4-8H2,1-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butanenitrile has a molecular weight of 276.43 g/mol, XLogP of 1.84, 3 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]butanenitrile is sourced from PubChem (CID 107271352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).