N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine

C13H27NO2S — CID 54915595

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-3-4-5-6-7-12(2)14-10-13-8-9-17(15,16)11-13/h12-14H,3-11H2,1-2H3
InChIKeyJEHJUDIPGCTYEY-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds8

About N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine (PubChem CID 54915595) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
PubChem CID54915595
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO2S/c1-3-4-5-6-7-12(2)14-10-13-8-9-17(15,16)11-13/h12-14H,3-11H2,1-2H3
InChIKeyJEHJUDIPGCTYEY-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
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-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
N-(cyclobutylmethyl)octan-2-amine
CID 43298239
N-[(4-methylcyclohexyl)methyl]nonan-2-amine
CID 63464065
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-octan-2-ylguanidine
CID 111212745
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]octan-2-amine
CID 60855640
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-hexan-2-yl-1,1-dioxothiolan-3-amine
CID 43757079
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine (CID 54915595) is N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine is CCCCCCC(C)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine?
The InChIKey is JEHJUDIPGCTYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-3-4-5-6-7-12(2)14-10-13-8-9-17(15,16)11-13/h12-14H,3-11H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine has a molecular weight of 261.43 g/mol, XLogP of 2.37, 8 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]octan-2-amine is sourced from PubChem (CID 54915595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).