2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile

C11H17NO3S — CID 104519592

IUPAC2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO3S/c1-8(2)9(7-12)11(13)10-5-3-4-6-16(10,14)15/h8-10H,3-6H2,1-2H3
InChIKeyDSCLQAQFWNRMIJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.32
Rot. Bonds3

About 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile

2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile (PubChem CID 104519592) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile
PubChem CID104519592
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO3S/c1-8(2)9(7-12)11(13)10-5-3-4-6-16(10,14)15/h8-10H,3-6H2,1-2H3
InChIKeyDSCLQAQFWNRMIJ-UHFFFAOYSA-N
XLogP1.32
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519277
2-amino-1-(1,1-dioxothiolan-2-yl)propan-1-one
CID 115018608
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
5-cyclopentyl-3-oxo-2-propan-2-ylpentanenitrile
CID 61312594
N-(1-amino-4-methylpentan-3-yl)-1,1-dioxothiane-2-carboxamide
CID 114178123
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 113422081
N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile?
The IUPAC name of 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile (CID 104519592) is 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile is CC(C)C(C#N)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile?
The InChIKey is DSCLQAQFWNRMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(2)9(7-12)11(13)10-5-3-4-6-16(10,14)15/h8-10H,3-6H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile?
2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile has a molecular weight of 243.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiane-2-carbonyl)-3-methylbutanenitrile is sourced from PubChem (CID 104519592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).