1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine

C15H31NO2S — CID 105177004

IUPAC1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
SMILESCCCNC(CCCC(C)C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-4-9-16-15(7-5-6-13(2)3)11-14-8-10-19(17,18)12-14/h13-16H,4-12H2,1-3H3
InChIKeyLCRLZOGHAZISAO-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.01
Rot. Bonds9

About 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine

1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine (PubChem CID 105177004) has the molecular formula C15H31NO2S and a molecular weight of 289.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
PubChem CID105177004
Molecular FormulaC15H31NO2S
Molecular Weight289.48 g/mol
Exact Mass289.21
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
SMILESCCCNC(CCCC(C)C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-4-9-16-15(7-5-6-13(2)3)11-14-8-10-19(17,18)12-14/h13-16H,4-12H2,1-3H3
InChIKeyLCRLZOGHAZISAO-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
6-methyl-1-(oxolan-3-yl)-N-propylheptan-2-amine
CID 113362206
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
CID 107893846
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
1-cycloheptyl-5-methyl-N-propylhexan-2-amine
CID 115834105

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine (CID 105177004) is 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine is CCCNC(CCCC(C)C)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine?
The InChIKey is LCRLZOGHAZISAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-4-9-16-15(7-5-6-13(2)3)11-14-8-10-19(17,18)12-14/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine?
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine has a molecular weight of 289.48 g/mol, XLogP of 3.01, 9 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)-6-methyl-N-propylheptan-2-amine is sourced from PubChem (CID 105177004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).