hexyl 2-methyl-2-propylsulfanylpropanoate

C13H26O2S — CID 89362808

IUPAChexyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)SCCC
InChIInChI=1S/C13H26O2S/c1-5-7-8-9-10-15-12(14)13(3,4)16-11-6-2/h5-11H2,1-4H3
InChIKeyDZEOPWZHSHHFEC-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.03
Rot. Bonds9

About hexyl 2-methyl-2-propylsulfanylpropanoate

hexyl 2-methyl-2-propylsulfanylpropanoate (PubChem CID 89362808) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is hexyl 2-methyl-2-propylsulfanylpropanoate.

Molecular Properties

Compound Namehexyl 2-methyl-2-propylsulfanylpropanoate
PubChem CID89362808
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Namehexyl 2-methyl-2-propylsulfanylpropanoate
SMILESCCCCCCOC(=O)C(C)(C)SCCC
InChIInChI=1S/C13H26O2S/c1-5-7-8-9-10-15-12(14)13(3,4)16-11-6-2/h5-11H2,1-4H3
InChIKeyDZEOPWZHSHHFEC-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methyl-2-propylsulfanylpropanoate?
The IUPAC name of hexyl 2-methyl-2-propylsulfanylpropanoate (CID 89362808) is hexyl 2-methyl-2-propylsulfanylpropanoate.
What is the SMILES notation for hexyl 2-methyl-2-propylsulfanylpropanoate?
The canonical SMILES for hexyl 2-methyl-2-propylsulfanylpropanoate is CCCCCCOC(=O)C(C)(C)SCCC.
What is the InChIKey of hexyl 2-methyl-2-propylsulfanylpropanoate?
The InChIKey is DZEOPWZHSHHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-7-8-9-10-15-12(14)13(3,4)16-11-6-2/h5-11H2,1-4H3.
What are the key properties of hexyl 2-methyl-2-propylsulfanylpropanoate?
hexyl 2-methyl-2-propylsulfanylpropanoate has a molecular weight of 246.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methyl-2-propylsulfanylpropanoate is sourced from PubChem (CID 89362808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).