butyl 3-decylsulfanylpropanoate

C17H34O2S — CID 170856947

IUPACbutyl 3-decylsulfanylpropanoate
SMILESCCCCCCCCCCSCCC(=O)OCCCC
InChIInChI=1S/C17H34O2S/c1-3-5-7-8-9-10-11-12-15-20-16-13-17(18)19-14-6-4-2/h3-16H2,1-2H3
InChIKeySSBIUOQSEZPPBO-UHFFFAOYSA-N
MW302.52 g/mol
LogP5.59
Rot. Bonds15

About butyl 3-decylsulfanylpropanoate

butyl 3-decylsulfanylpropanoate (PubChem CID 170856947) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is butyl 3-decylsulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-decylsulfanylpropanoate
PubChem CID170856947
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC Namebutyl 3-decylsulfanylpropanoate
SMILESCCCCCCCCCCSCCC(=O)OCCCC
InChIInChI=1S/C17H34O2S/c1-3-5-7-8-9-10-11-12-15-20-16-13-17(18)19-14-6-4-2/h3-16H2,1-2H3
InChIKeySSBIUOQSEZPPBO-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.59
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

CID 173301944
CID 173301944
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
2-tetradecylsulfanylethyl butanoate
CID 167110320
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
2-[3,5-bis[2-(3-decylsulfanylpropanoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-decylsulfanylpropanoate
CID 139909118
methyl 3-octadecylsulfanylpropanoate
CID 13036424
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 3-decylsulfanylpropanoate?
The IUPAC name of butyl 3-decylsulfanylpropanoate (CID 170856947) is butyl 3-decylsulfanylpropanoate.
What is the SMILES notation for butyl 3-decylsulfanylpropanoate?
The canonical SMILES for butyl 3-decylsulfanylpropanoate is CCCCCCCCCCSCCC(=O)OCCCC.
What is the InChIKey of butyl 3-decylsulfanylpropanoate?
The InChIKey is SSBIUOQSEZPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S/c1-3-5-7-8-9-10-11-12-15-20-16-13-17(18)19-14-6-4-2/h3-16H2,1-2H3.
What are the key properties of butyl 3-decylsulfanylpropanoate?
butyl 3-decylsulfanylpropanoate has a molecular weight of 302.52 g/mol, XLogP of 5.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-decylsulfanylpropanoate is sourced from PubChem (CID 170856947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).