N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide

C12H21NO3S — CID 79682857

IUPACN-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
SMILESCCN(C(=O)CSCC(O)CO)C1=CCCC1
InChIInChI=1S/C12H21NO3S/c1-2-13(10-5-3-4-6-10)12(16)9-17-8-11(15)7-14/h5,11,14-15H,2-4,6-9H2,1H3
InChIKeyXMRFJIIPYHLIRA-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.99
Rot. Bonds7

About N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide

N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide (PubChem CID 79682857) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
PubChem CID79682857
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
SMILESCCN(C(=O)CSCC(O)CO)C1=CCCC1
InChIInChI=1S/C12H21NO3S/c1-2-13(10-5-3-4-6-10)12(16)9-17-8-11(15)7-14/h5,11,14-15H,2-4,6-9H2,1H3
InChIKeyXMRFJIIPYHLIRA-UHFFFAOYSA-N
XLogP0.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The IUPAC name of N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide (CID 79682857) is N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide.
What is the SMILES notation for N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The canonical SMILES for N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide is CCN(C(=O)CSCC(O)CO)C1=CCCC1.
What is the InChIKey of N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The InChIKey is XMRFJIIPYHLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-13(10-5-3-4-6-10)12(16)9-17-8-11(15)7-14/h5,11,14-15H,2-4,6-9H2,1H3.
What are the key properties of N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide has a molecular weight of 259.37 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenten-1-yl)-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide is sourced from PubChem (CID 79682857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).