N-(5-methylhexyl)-1,1-dioxothiolan-3-amine

C11H23NO2S — CID 115325005

IUPACN-(5-methylhexyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO2S/c1-10(2)5-3-4-7-12-11-6-8-15(13,14)9-11/h10-12H,3-9H2,1-2H3
InChIKeyNKJRWQWJULVRIN-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.59
Rot. Bonds6

About N-(5-methylhexyl)-1,1-dioxothiolan-3-amine

N-(5-methylhexyl)-1,1-dioxothiolan-3-amine (PubChem CID 115325005) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is N-(5-methylhexyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(5-methylhexyl)-1,1-dioxothiolan-3-amine
PubChem CID115325005
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC NameN-(5-methylhexyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO2S/c1-10(2)5-3-4-7-12-11-6-8-15(13,14)9-11/h10-12H,3-9H2,1-2H3
InChIKeyNKJRWQWJULVRIN-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-(7-methyloctyl)cyclooctanamine
CID 29032555
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
N'-(1,1-dioxothiolan-3-yl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102700923
N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N'-(2-ethylbutyl)ethane-1,2-diamine
CID 62554082
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(5-methylhexyl)-1,1-dioxothiolan-3-amine (CID 115325005) is N-(5-methylhexyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(5-methylhexyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(5-methylhexyl)-1,1-dioxothiolan-3-amine is CC(C)CCCCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-methylhexyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NKJRWQWJULVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-10(2)5-3-4-7-12-11-6-8-15(13,14)9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of N-(5-methylhexyl)-1,1-dioxothiolan-3-amine?
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine has a molecular weight of 233.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115325005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).