2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide

C13H23NO3S — CID 11357798

IUPAC2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCCCCCCCSCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C13H23NO3S/c1-2-3-4-5-6-9-18-10-12(15)14-11-7-8-17-13(11)16/h11H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyMIKPZQJWUCHMLM-NSHDSACASA-N
MW273.40 g/mol
LogP2.12
Rot. Bonds9

About 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide

2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 11357798) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID11357798
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESCCCCCCCSCC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C13H23NO3S/c1-2-3-4-5-6-9-18-10-12(15)14-11-7-8-17-13(11)16/h11H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyMIKPZQJWUCHMLM-NSHDSACASA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide
CID 53238395
N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfonylacetamide
CID 53238617
2-nonylsulfonyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 9858860
2-nonylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 9900992
2-nonylsulfinyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 10267882
2-heptylsulfinyl-N-(2-oxooxolan-3-yl)acetamide
CID 72776043
N-acetyl-L-methionine ethyl ester
CID 7018240
S-butyl N-[(3S)-2-oxooxolan-3-yl]carbamothioate
CID 177378560
Octyl N-acetyl-DL-methionate
CID 44146550
octyl (2S)-2-acetamido-4-methylsulfanylbutanoate
CID 49784475
Ethyl N-acetylmethioninate
CID 589301
n,s-Dipropionyl cysteine ethyl ester
CID 11499902

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 11357798) is 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide is CCCCCCCSCC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is MIKPZQJWUCHMLM-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-3-4-5-6-9-18-10-12(15)14-11-7-8-17-13(11)16/h11H,2-10H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 273.40 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 11357798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).