4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane

C27H56O3S3 — CID 54132931

IUPAC4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane
SMILESCCC(C)C1CCC(C)(SC)CC1.CCCCOC(=O)CCSC.CCCCOCCSC
InChIInChI=1S/C12H24S.C8H16O2S.C7H16OS/c1-5-10(2)11-6-8-12(3,13-4)9-7-11;1-3-4-6-10-8(9)5-7-11-2;1-3-4-5-8-6-7-9-2/h10-11H,5-9H2,1-4H3;3-7H2,1-2H3;3-7H2,1-2H3
InChIKeyNVQHNTLHADCSTE-UHFFFAOYSA-N
MW524.94 g/mol
LogP8.59
Rot. Bonds15

About 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane

4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane (PubChem CID 54132931) has the molecular formula C27H56O3S3 and a molecular weight of 524.94 g/mol. Its IUPAC name is 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane.

Molecular Properties

Compound Name4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane
PubChem CID54132931
Molecular FormulaC27H56O3S3
Molecular Weight524.94 g/mol
Exact Mass524.34
IUPAC Name4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane
SMILESCCC(C)C1CCC(C)(SC)CC1.CCCCOC(=O)CCSC.CCCCOCCSC
InChIInChI=1S/C12H24S.C8H16O2S.C7H16OS/c1-5-10(2)11-6-8-12(3,13-4)9-7-11;1-3-4-6-10-8(9)5-7-11-2;1-3-4-5-8-6-7-9-2/h10-11H,5-9H2,1-4H3;3-7H2,1-2H3;3-7H2,1-2H3
InChIKeyNVQHNTLHADCSTE-UHFFFAOYSA-N
XLogP8.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane with MolForge

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Related Compounds

octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071898
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
hexyl 4-methylsulfanylbutanoate
CID 122657445
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
butyl 3-hydroxysulfanylpropanoate
CID 170200177
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane?
The IUPAC name of 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane (CID 54132931) is 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane.
What is the SMILES notation for 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane?
The canonical SMILES for 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane is CCC(C)C1CCC(C)(SC)CC1.CCCCOC(=O)CCSC.CCCCOCCSC.
What is the InChIKey of 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane?
The InChIKey is NVQHNTLHADCSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S.C8H16O2S.C7H16OS/c1-5-10(2)11-6-8-12(3,13-4)9-7-11;1-3-4-6-10-8(9)5-7-11-2;1-3-4-5-8-6-7-9-2/h10-11H,5-9H2,1-4H3;3-7H2,1-2H3;3-7H2,1-2H3.
What are the key properties of 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane?
4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane has a molecular weight of 524.94 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane is sourced from PubChem (CID 54132931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).