2-[(1,1-dioxothietan-3-yl)amino]butanenitrile

C7H12N2O2S — CID 127015023

IUPAC2-[(1,1-dioxothietan-3-yl)amino]butanenitrile
SMILESCCC(C#N)NC1CS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S/c1-2-6(3-8)9-7-4-12(10,11)5-7/h6-7,9H,2,4-5H2,1H3
InChIKeyZWBKAYTYVREALI-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.32
Rot. Bonds3

About 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile

2-[(1,1-dioxothietan-3-yl)amino]butanenitrile (PubChem CID 127015023) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothietan-3-yl)amino]butanenitrile
PubChem CID127015023
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name2-[(1,1-dioxothietan-3-yl)amino]butanenitrile
SMILESCCC(C#N)NC1CS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S/c1-2-6(3-8)9-7-4-12(10,11)5-7/h6-7,9H,2,4-5H2,1H3
InChIKeyZWBKAYTYVREALI-UHFFFAOYSA-N
XLogP-0.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(1,1-dioxothietan-3-yl)butanamide
CID 130820222
2-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
CID 106189208
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
2-[(2-methylcyclobutyl)amino]butanenitrile
CID 130555959
2-(cyclopropylmethylamino)butanenitrile
CID 60996082
N-(1-cyanopropyl)formamide
CID 19979685
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
CID 115901614
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
ethyl 3-cyano-3-(cyclopentylamino)propanoate
CID 66432359
2-(cyclopentylamino)-4-methylpentanenitrile
CID 61002564

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile?
The IUPAC name of 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile (CID 127015023) is 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile.
What is the SMILES notation for 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile?
The canonical SMILES for 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile is CCC(C#N)NC1CS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile?
The InChIKey is ZWBKAYTYVREALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-6(3-8)9-7-4-12(10,11)5-7/h6-7,9H,2,4-5H2,1H3.
What are the key properties of 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile?
2-[(1,1-dioxothietan-3-yl)amino]butanenitrile has a molecular weight of 188.25 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothietan-3-yl)amino]butanenitrile is sourced from PubChem (CID 127015023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).