N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine

C10H21NO2S — CID 61058510

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
SMILESCCCCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-2-3-4-6-11-8-10-5-7-14(12,13)9-10/h10-11H,2-9H2,1H3
InChIKeyWUNZMZLQYLXHBM-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.20
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine (PubChem CID 61058510) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
PubChem CID61058510
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
SMILESCCCCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S/c1-2-3-4-6-11-8-10-5-7-14(12,13)9-10/h10-11H,2-9H2,1H3
InChIKeyWUNZMZLQYLXHBM-UHFFFAOYSA-N
XLogP1.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.20
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

1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
N-(cyclobutylmethyl)heptan-1-amine
CID 43298237
N-(cyclopentylmethyl)decan-1-amine
CID 63489737

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine (CID 61058510) is N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine is CCCCCNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine?
The InChIKey is WUNZMZLQYLXHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-2-3-4-6-11-8-10-5-7-14(12,13)9-10/h10-11H,2-9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine is sourced from PubChem (CID 61058510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).