N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine

C17H33NO2S — CID 62528446

IUPACN-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine
SMILESCCCCCCCCC(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-15(13-18-17-9-10-17)16-11-12-21(19,20)14-16/h15-18H,2-14H2,1H3
InChIKeyORGHPNBDFGVMMO-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.54
Rot. Bonds11

About N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine (PubChem CID 62528446) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine
PubChem CID62528446
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine
SMILESCCCCCCCCC(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-15(13-18-17-9-10-17)16-11-12-21(19,20)14-16/h15-18H,2-14H2,1H3
InChIKeyORGHPNBDFGVMMO-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine (CID 62528446) is N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine is CCCCCCCCC(CNC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine?
The InChIKey is ORGHPNBDFGVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-15(13-18-17-9-10-17)16-11-12-21(19,20)14-16/h15-18H,2-14H2,1H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine has a molecular weight of 315.52 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)decyl]cyclopropanamine is sourced from PubChem (CID 62528446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).