N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide

C13H25NO3S — CID 134035787

IUPACN-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)CCCC(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-10(2)5-4-6-11(3)14-13(15)12-7-8-18(16,17)9-12/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyMAOFJDKVNFZDOG-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.75
Rot. Bonds6

About N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide

N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 134035787) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
PubChem CID134035787
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)CCCC(C)NC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO3S/c1-10(2)5-4-6-11(3)14-13(15)12-7-8-18(16,17)9-12/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyMAOFJDKVNFZDOG-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromobutan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 83178660
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353310
1,1-dioxo-N-(3-oxopentan-2-yl)thiolane-3-carboxamide
CID 64996718
1,1-dioxo-N-(3-oxobutan-2-yl)thiolane-3-carboxamide
CID 64997033
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothiolane-3-carboxamide
CID 102915000
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
N-(2-hydroxypropyl)-1,1-dioxothiolane-3-carboxamide
CID 43418379
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 103862378
N-(1-cyanopropyl)-1,1-dioxothiolane-3-carboxamide
CID 62867245
N-(2-hydroxy-4-methylpentyl)-1,1-dioxothiolane-3-carboxamide
CID 113258709
N-(6-methylheptan-2-yl)piperidine-3-carboxamide;hydrochloride
CID 119262989
3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 111062506

Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide (CID 134035787) is N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide is CC(C)CCCC(C)NC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is MAOFJDKVNFZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-10(2)5-4-6-11(3)14-13(15)12-7-8-18(16,17)9-12/h10-12H,4-9H2,1-3H3,(H,14,15).
What are the key properties of N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide?
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 275.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 134035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).