3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile

Name: 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₁₀N₂O₃S — CID 79875972

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile

SMILESCC1(C)C(=O)N(CCC#N)S1(=O)=O

InChIInChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3

InChIKeyGHBBISFNSBVQIO-UHFFFAOYSA-N

MW202.23 g/mol

LogP-0.15

Rot. Bonds2

About 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile (PubChem CID 79875972) has the molecular formula C₇H₁₀N₂O₃S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile.

Molecular Properties

Compound Name	3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
PubChem CID	79875972
Molecular Formula	C₇H₁₀N₂O₃S
Molecular Weight	202.23 g/mol
Exact Mass	202.04
IUPAC Name	3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
SMILES	CC1(C)C(=O)N(CCC#N)S1(=O)=O
InChI	InChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3
InChIKey	GHBBISFNSBVQIO-UHFFFAOYSA-N
XLogP	-0.15
TPSA	78.24 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.23
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?

The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile (CID 79875972) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile.

What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?

The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile is CC1(C)C(=O)N(CCC#N)S1(=O)=O.

What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?

The InChIKey is GHBBISFNSBVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-7(2)6(10)9(5-3-4-8)13(7,11)12/h3,5H2,1-2H3.

What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile?

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile has a molecular weight of 202.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile is sourced from PubChem (CID 79875972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 79875972 — identifiers, structure, computed properties (public domain)

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