hexyl 4-methylsulfanylbutanoate

C11H22O2S — CID 122657445

IUPAChexyl 4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)CCCSC
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-9-13-11(12)8-7-10-14-2/h3-10H2,1-2H3
InChIKeyDJAFRVPRWFZLQL-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds9

About hexyl 4-methylsulfanylbutanoate

hexyl 4-methylsulfanylbutanoate (PubChem CID 122657445) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is hexyl 4-methylsulfanylbutanoate.

Molecular Properties

Compound Namehexyl 4-methylsulfanylbutanoate
PubChem CID122657445
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Namehexyl 4-methylsulfanylbutanoate
SMILESCCCCCCOC(=O)CCCSC
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-9-13-11(12)8-7-10-14-2/h3-10H2,1-2H3
InChIKeyDJAFRVPRWFZLQL-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
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

octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
icosyl tricosanoate
CID 168953067

Frequently Asked Questions

What is the IUPAC name of hexyl 4-methylsulfanylbutanoate?
The IUPAC name of hexyl 4-methylsulfanylbutanoate (CID 122657445) is hexyl 4-methylsulfanylbutanoate.
What is the SMILES notation for hexyl 4-methylsulfanylbutanoate?
The canonical SMILES for hexyl 4-methylsulfanylbutanoate is CCCCCCOC(=O)CCCSC.
What is the InChIKey of hexyl 4-methylsulfanylbutanoate?
The InChIKey is DJAFRVPRWFZLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-5-6-9-13-11(12)8-7-10-14-2/h3-10H2,1-2H3.
What are the key properties of hexyl 4-methylsulfanylbutanoate?
hexyl 4-methylsulfanylbutanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methylsulfanylbutanoate is sourced from PubChem (CID 122657445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).