1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine

C12H25NO2S — CID 107893846

IUPAC1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
SMILESCCCC(C)C(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C12H25NO2S/c1-4-5-10(2)12(13-3)8-11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3
InChIKeyYCORGWKFLGVGJW-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.84
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine

1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine (PubChem CID 107893846) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
PubChem CID107893846
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
SMILESCCCC(C)C(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C12H25NO2S/c1-4-5-10(2)12(13-3)8-11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3
InChIKeyYCORGWKFLGVGJW-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-cycloheptyl-N,3-dimethylhexan-2-amine
CID 107893929
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylcyclohexyl)-N-methylethanamine
CID 105155339
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
3-(2-methylpentyl)thietane 1,1-dioxide
CID 154981410
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine (CID 107893846) is 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine is CCCC(C)C(CC1CCS(=O)(=O)C1)NC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine?
The InChIKey is YCORGWKFLGVGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-5-10(2)12(13-3)8-11-6-7-16(14,15)9-11/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine?
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine has a molecular weight of 247.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine is sourced from PubChem (CID 107893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).