methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate

C19H28O3S — CID 70331820

IUPACmethyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCCCCOc1cccc(SCC2(C(=O)OC)CCCCC2)c1
InChIInChI=1S/C19H28O3S/c1-3-4-13-22-16-9-8-10-17(14-16)23-15-19(18(20)21-2)11-6-5-7-12-19/h8-10,14H,3-7,11-13,15H2,1-2H3
InChIKeyZTKLLAOEXYCIID-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.08
Rot. Bonds8

About methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate

methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate (PubChem CID 70331820) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
PubChem CID70331820
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Namemethyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCCCCOc1cccc(SCC2(C(=O)OC)CCCCC2)c1
InChIInChI=1S/C19H28O3S/c1-3-4-13-22-16-9-8-10-17(14-16)23-15-19(18(20)21-2)11-6-5-7-12-19/h8-10,14H,3-7,11-13,15H2,1-2H3
InChIKeyZTKLLAOEXYCIID-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate
CID 143056042
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
methyl 1-amino-2-[2-(3-methoxyphenyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79586985
1-amino-N-[3-(3-methoxyphenoxy)propyl]cyclohexane-1-carboxamide
CID 119331598
1-[[[3-(3-methoxypropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544460
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
2-(3-butoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 4733178
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
acetic acid;butoxybenzene
CID 162338086
1-[(3-propoxyphenoxy)methyl]cyclohexan-1-ol
CID 69097328
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate (CID 70331820) is methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate is CCCCOc1cccc(SCC2(C(=O)OC)CCCCC2)c1.
What is the InChIKey of methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate?
The InChIKey is ZTKLLAOEXYCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S/c1-3-4-13-22-16-9-8-10-17(14-16)23-15-19(18(20)21-2)11-6-5-7-12-19/h8-10,14H,3-7,11-13,15H2,1-2H3.
What are the key properties of methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate?
methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate has a molecular weight of 336.50 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70331820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).