2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile

C10H18N2S — CID 103062807

IUPAC2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile
SMILESCC(C)(C#N)CCNC1CCSC1
InChIInChI=1S/C10H18N2S/c1-10(2,8-11)4-5-12-9-3-6-13-7-9/h9,12H,3-7H2,1-2H3
InChIKeyBCZRWAZVMCWVJR-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.02
Rot. Bonds4

About 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile

2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile (PubChem CID 103062807) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile
PubChem CID103062807
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile
SMILESCC(C)(C#N)CCNC1CCSC1
InChIInChI=1S/C10H18N2S/c1-10(2,8-11)4-5-12-9-3-6-13-7-9/h9,12H,3-7H2,1-2H3
InChIKeyBCZRWAZVMCWVJR-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4,4-dimethylpentyl)thiolan-3-amine
CID 115891448
2,2-dimethyl-3-(thian-3-ylamino)propanenitrile
CID 104587292
5-(cyclopropylamino)-2,2-dimethylpentanenitrile
CID 65256303
N-pentylthiolan-3-amine
CID 43177655
2,2-dimethyl-4-(thian-3-ylamino)butanoic acid
CID 122084398
N-[(E)-pent-3-enyl]thiolan-3-amine
CID 115890143
N'-hydroxy-2,2-dimethyl-6-(thiolan-3-ylamino)hexanimidamide
CID 106711687
N'-cyclopropyl-N'-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 62975333
N-(2-cyclopentyl-2-methylpropyl)thiolan-3-amine
CID 115895846
N-(2-propoxyethyl)thiolan-3-amine
CID 106452650
N-(2-cyclohexyl-2-methylpropyl)thiolan-3-amine
CID 115897210
3-(thiolan-3-ylamino)propanoic acid
CID 43139948

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile (CID 103062807) is 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile is CC(C)(C#N)CCNC1CCSC1.
What is the InChIKey of 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile?
The InChIKey is BCZRWAZVMCWVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2,8-11)4-5-12-9-3-6-13-7-9/h9,12H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile?
2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(thiolan-3-ylamino)butanenitrile is sourced from PubChem (CID 103062807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).