N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide

C12H21NO2S — CID 103767491

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCSCCCO)C1CC=CCC1
InChIInChI=1S/C12H21NO2S/c14-8-4-9-16-10-7-13-12(15)11-5-2-1-3-6-11/h1-2,11,14H,3-10H2,(H,13,15)
InChIKeyWZIOBENPUDVMGJ-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.57
Rot. Bonds7

About N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 103767491) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID103767491
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCSCCCO)C1CC=CCC1
InChIInChI=1S/C12H21NO2S/c14-8-4-9-16-10-7-13-12(15)11-5-2-1-3-6-11/h1-2,11,14H,3-10H2,(H,13,15)
InChIKeyWZIOBENPUDVMGJ-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-thienyl)ethyl]-3-cyclohexene-1-carboxamide
CID 175646580
3-(2,5-dihydrothiophen-2-yl)-N-(2-ethylhexyl)propanamide
CID 122412828
2-ethyl-N-(2-hydroxyethyl)-2-[(Z)-8-methylnon-5-enyl]sulfanylbutanamide
CID 163452909
N-(3-hydroxypropyl)cyclohex-3-ene-1-carboxamide
CID 43417697
N-(2-cyclopentylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 45813546
N-(3-hydroxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
CID 65037513
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 65821507
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-hydroxypropylsulfanyl)acetamide
CID 66112985
2-cyclopent-2-en-1-yl-N-[2-(2-hydroxy-2-methylpropyl)sulfanylethyl]acetamide
CID 71875128
N-(2-tert-butylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 71933853
N-[(4-hydroxythian-4-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 71989695
N-(4-ethylsulfanylbutan-2-yl)cyclohex-3-ene-1-carboxamide
CID 71993221

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide (CID 103767491) is N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCSCCCO)C1CC=CCC1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is WZIOBENPUDVMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-8-4-9-16-10-7-13-12(15)11-5-2-1-3-6-11/h1-2,11,14H,3-10H2,(H,13,15).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 243.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 103767491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).