ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate

C13H24O3S — CID 106498025

IUPACethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCCSCC1(O)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H24O3S/c1-3-9-17-10-13(15)7-5-11(6-8-13)12(14)16-4-2/h11,15H,3-10H2,1-2H3
InChIKeyXOKRATCJWUPJNU-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.61
Rot. Bonds6

About ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 106498025) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID106498025
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCCSCC1(O)CCC(C(=O)OCC)CC1
InChIInChI=1S/C13H24O3S/c1-3-9-17-10-13(15)7-5-11(6-8-13)12(14)16-4-2/h11,15H,3-10H2,1-2H3
InChIKeyXOKRATCJWUPJNU-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.61
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

ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
ethyl 4-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498182
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946
ethyl 4-(4-aminobutan-2-ylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106498184
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
ethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106920882
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498109
ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate (CID 106498025) is ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate is CCCSCC1(O)CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is XOKRATCJWUPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-9-17-10-13(15)7-5-11(6-8-13)12(14)16-4-2/h11,15H,3-10H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 260.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 106498025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).