2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine

C17H35NO2S — CID 62530642

IUPAC2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
SMILESCCCCC(CC)CC(CNCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H35NO2S/c1-4-7-8-15(6-3)12-17(13-18-10-5-2)16-9-11-21(19,20)14-16/h15-18H,4-14H2,1-3H3
InChIKeyPDYSRFQTTKKOIP-UHFFFAOYSA-N
MW317.54 g/mol
LogP3.64
Rot. Bonds11

About 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine

2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine (PubChem CID 62530642) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
PubChem CID62530642
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
SMILESCCCCC(CC)CC(CNCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H35NO2S/c1-4-7-8-15(6-3)12-17(13-18-10-5-2)16-9-11-21(19,20)14-16/h15-18H,4-14H2,1-3H3
InChIKeyPDYSRFQTTKKOIP-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 53.64
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

2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
3-(cyclopropylmethoxy)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 106930577
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
CID 51410709
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine (CID 62530642) is 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine is CCCCC(CC)CC(CNCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine?
The InChIKey is PDYSRFQTTKKOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-4-7-8-15(6-3)12-17(13-18-10-5-2)16-9-11-21(19,20)14-16/h15-18H,4-14H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine?
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine has a molecular weight of 317.54 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine is sourced from PubChem (CID 62530642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).