3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile

C10H15NO2S — CID 130514383

IUPAC3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
SMILESC=C(CC)CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO2S/c1-3-9(2)6-10(7-11)4-5-14(12,13)8-10/h2-6,8H2,1H3
InChIKeyAKQPBCNJFBSNTM-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.67
Rot. Bonds3

About 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile

3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 130514383) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID130514383
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile
SMILESC=C(CC)CC1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO2S/c1-3-9(2)6-10(7-11)4-5-14(12,13)8-10/h2-6,8H2,1H3
InChIKeyAKQPBCNJFBSNTM-UHFFFAOYSA-N
XLogP1.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylidenebutyl)cyclohexane-1-carbonitrile
CID 130513478
3-(chloromethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130559193
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
4-(2-methylidenebutyl)piperidine-4-carbonitrile
CID 130516853
3-(3-hydroxy-2-methylpropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514347
3-[(E)-but-2-enyl]-1,1-dioxothiolane-3-carbonitrile
CID 130514381
3-(cyclopropylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514346
3-(3-fluoro-2-hydroxypropyl)-1,1-dioxothiolane-3-carbonitrile
CID 130905557
3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338161
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337744
3-(dimethylamino)-1,1-dioxothiolane-3-carbonitrile
CID 63166171
3-(furan-2-ylmethyl)-1,1-dioxothiolane-3-carbonitrile
CID 115337707

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile (CID 130514383) is 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile is C=C(CC)CC1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is AKQPBCNJFBSNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-9(2)6-10(7-11)4-5-14(12,13)8-10/h2-6,8H2,1H3.
What are the key properties of 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile?
3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 213.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylidenebutyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 130514383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).