2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile

C12H20N2O2S — CID 62743497

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c13-8-10-4-2-1-3-5-12(10)14-11-6-7-17(15,16)9-11/h10-12,14H,1-7,9H2
InChIKeyUHDZXAPTAQIBHF-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.24
Rot. Bonds2

About 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile

2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile (PubChem CID 62743497) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
PubChem CID62743497
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O2S/c13-8-10-4-2-1-3-5-12(10)14-11-6-7-17(15,16)9-11/h10-12,14H,1-7,9H2
InChIKeyUHDZXAPTAQIBHF-UHFFFAOYSA-N
XLogP1.24
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
CID 63923529
2-(cyclopentylamino)cyclopentane-1-carbonitrile
CID 62742199
N-(2-methylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 16784113
(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
N-(2-methoxycyclohexyl)-1,1-dioxothiolan-3-amine
CID 43757116
[2-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]methanol
CID 104866380
2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 64741304
N-(2-ethylcyclopentyl)-1,1-dioxothiolan-3-amine
CID 115707658
1,1-dioxo-N-(2-piperidin-2-ylcyclopentyl)thiolan-3-amine
CID 79545123
2-[(4-propylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 62741345
4-[(1,1-dioxothiolan-3-yl)amino]oxolan-3-ol
CID 60896483
N-cyclododecyl-1,1-dioxothian-4-amine
CID 43614936

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile (CID 62743497) is 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile?
The InChIKey is UHDZXAPTAQIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c13-8-10-4-2-1-3-5-12(10)14-11-6-7-17(15,16)9-11/h10-12,14H,1-7,9H2.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile?
2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).