butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

C17H30O2S — CID 178071898

IUPACbutyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSC1(C)C=CC(C(C)C)CC1
InChIInChI=1S/C17H30O2S/c1-5-6-12-19-16(18)9-13-20-17(4)10-7-15(8-11-17)14(2)3/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3
InChIKeyYDXOPRJUTHETOE-UHFFFAOYSA-N
MW298.49 g/mol
LogP4.83
Rot. Bonds8

About butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate

butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (PubChem CID 178071898) has the molecular formula C17H30O2S and a molecular weight of 298.49 g/mol. Its IUPAC name is butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
PubChem CID178071898
Molecular FormulaC17H30O2S
Molecular Weight298.49 g/mol
Exact Mass298.20
IUPAC Namebutyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSC1(C)C=CC(C(C)C)CC1
InChIInChI=1S/C17H30O2S/c1-5-6-12-19-16(18)9-13-20-17(4)10-7-15(8-11-17)14(2)3/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3
InChIKeyYDXOPRJUTHETOE-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
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

10-hydroxydecyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071905
6-methylheptyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071866
4-butan-2-yl-1-methyl-1-methylsulfanylcyclohexane;butyl 3-methylsulfanylpropanoate;1-(2-methylsulfanylethoxy)butane
CID 54132931
butyl 3-hydroxysulfanylpropanoate
CID 170200177
butyl butanoate;propane-1,2-diol
CID 159909381
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
butyl 3-decylsulfanylpropanoate
CID 170856947
dibutyl heptadecanedioate
CID 87117348
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
CID 173301944
CID 173301944
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The IUPAC name of butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate (CID 178071898) is butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is CCCCOC(=O)CCSC1(C)C=CC(C(C)C)CC1.
What is the InChIKey of butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
The InChIKey is YDXOPRJUTHETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2S/c1-5-6-12-19-16(18)9-13-20-17(4)10-7-15(8-11-17)14(2)3/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3.
What are the key properties of butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate?
butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate has a molecular weight of 298.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1-methyl-4-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).