methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate

C14H28O3S — CID 143056042

IUPACmethanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCCCSCC1(C(=O)OC)CCCCC1.CO
InChIInChI=1S/C13H24O2S.CH4O/c1-3-4-10-16-11-13(12(14)15-2)8-6-5-7-9-13;1-2/h3-11H2,1-2H3;2H,1H3
InChIKeyHWCDBBDANZUIJU-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.25
Rot. Bonds6

About methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate

methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 143056042) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID143056042
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Namemethanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCCCSCC1(C(=O)OC)CCCCC1.CO
InChIInChI=1S/C13H24O2S.CH4O/c1-3-4-10-16-11-13(12(14)15-2)8-6-5-7-9-13;1-2/h3-11H2,1-2H3;2H,1H3
InChIKeyHWCDBBDANZUIJU-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.25
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

methyl 1-(acetylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58947950
1-(butylsulfanylmethyl)cyclohexan-1-ol
CID 65213802
methyl 1-(2-methylsulfanylethyl)cyclohexane-1-carboxylate
CID 58815101
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
methyl 1-[(3-butoxyphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 70331820
methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
1-[(2-butylsulfanylacetyl)amino]cycloheptane-1-carboxylic acid
CID 43360681
methyl 3-propylpiperidine-3-carboxylate
CID 56773807

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate (CID 143056042) is methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate is CCCCSCC1(C(=O)OC)CCCCC1.CO.
What is the InChIKey of methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is HWCDBBDANZUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S.CH4O/c1-3-4-10-16-11-13(12(14)15-2)8-6-5-7-9-13;1-2/h3-11H2,1-2H3;2H,1H3.
What are the key properties of methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate?
methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 276.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 1-(butylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 143056042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).