N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide

C8H15NO3S — CID 130616046

IUPACN-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide
SMILESO=C(CCS)NC1COCCOC1
InChIInChI=1S/C8H15NO3S/c10-8(1-4-13)9-7-5-11-2-3-12-6-7/h7,13H,1-6H2,(H,9,10)
InChIKeyAESQZPLUGWIAFB-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.16
Rot. Bonds3

About N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide

N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide (PubChem CID 130616046) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide
PubChem CID130616046
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC NameN-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide
SMILESO=C(CCS)NC1COCCOC1
InChIInChI=1S/C8H15NO3S/c10-8(1-4-13)9-7-5-11-2-3-12-6-7/h7,13H,1-6H2,(H,9,10)
InChIKeyAESQZPLUGWIAFB-UHFFFAOYSA-N
XLogP-0.16
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(1,4-dioxepan-6-yl)propanamide
CID 130658722
4-chloro-N-(oxolan-3-yl)butanamide
CID 80717187
5-chloro-N-(oxan-3-yl)pentanamide
CID 63363269
methyl N-(1,4-dioxepan-6-yl)carbamate
CID 130643891
3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
CID 107034267
N-[2-(cyclopropylamino)-2-oxoethyl]-3-sulfanylpropanamide
CID 107023146
4-amino-4-methyl-N-(oxolan-3-yl)pentanamide
CID 80713467
3-ethylsulfonyl-N-(oxan-3-yl)propanamide
CID 176706473
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107033181
N-(1-methyl-5-oxopyrrolidin-3-yl)-3-sulfanylpropanamide
CID 126983919
6-amino-4,4-dimethyl-N-(oxan-3-yl)hexanamide
CID 65291525
3-methyl-N-[(3R)-oxolan-3-yl]butanamide
CID 176873242

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide?
The IUPAC name of N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide (CID 130616046) is N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide?
The canonical SMILES for N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide is O=C(CCS)NC1COCCOC1.
What is the InChIKey of N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide?
The InChIKey is AESQZPLUGWIAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c10-8(1-4-13)9-7-5-11-2-3-12-6-7/h7,13H,1-6H2,(H,9,10).
What are the key properties of N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide?
N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide has a molecular weight of 205.28 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 130616046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).