1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine

C13H27NO2S — CID 113289799

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
SMILESCCCNC(CCC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-8-14-13(6-5-11(2)3)12-7-9-17(15,16)10-12/h11-14H,4-10H2,1-3H3
InChIKeyKHMOOXUOXBJCOT-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.23
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine

1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine (PubChem CID 113289799) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
PubChem CID113289799
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
SMILESCCCNC(CCC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-4-8-14-13(6-5-11(2)3)12-7-9-17(15,16)10-12/h11-14H,4-10H2,1-3H3
InChIKeyKHMOOXUOXBJCOT-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
CID 113455496
[1-(1,1-dioxothiolan-3-yl)-4-methylpentyl]hydrazine
CID 105258751
4-methyl-N-propyl-1-(4-propylcyclohexyl)pentan-1-amine
CID 65424745
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
CID 83050384
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
N-[(1,1-dioxothiolan-3-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 82840504
N-[(3,4-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337005

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine (CID 113289799) is 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine is CCCNC(CCC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine?
The InChIKey is KHMOOXUOXBJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-8-14-13(6-5-11(2)3)12-7-9-17(15,16)10-12/h11-14H,4-10H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine?
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.23, 7 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)-4-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 113289799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).