N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine

C12H25NO2S — CID 43191011

IUPACN-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
SMILESCCC(C)CC(CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-4-10(3)8-11(5-2)13-12-6-7-16(14,15)9-12/h10-13H,4-9H2,1-3H3
InChIKeyBJTHEDGWGSHVQL-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.98
Rot. Bonds6

About N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine

N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine (PubChem CID 43191011) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
PubChem CID43191011
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
SMILESCCC(C)CC(CC)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-4-10(3)8-11(5-2)13-12-6-7-16(14,15)9-12/h10-13H,4-9H2,1-3H3
InChIKeyBJTHEDGWGSHVQL-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
(3S)-N-[(3S)-2-methylpentan-3-yl]-1,1-dioxothiolan-3-amine
CID 93281259
N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
CID 115707649
[1-(1,1-dioxothiolan-3-yl)-4-methylhexan-2-yl]hydrazine
CID 105298532
N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
CID 115901614
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
N-(5-methylheptan-3-yl)thian-4-amine
CID 115889280
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832

Frequently Asked Questions

What is the IUPAC name of N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine (CID 43191011) is N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine is CCC(C)CC(CC)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine?
The InChIKey is BJTHEDGWGSHVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-10(3)8-11(5-2)13-12-6-7-16(14,15)9-12/h10-13H,4-9H2,1-3H3.
What are the key properties of N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine?
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine has a molecular weight of 247.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43191011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).