butyl 3-prop-2-enylsulfanylpropanoate

C10H18O2S — CID 534800

IUPACbutyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCCCC
InChIInChI=1S/C10H18O2S/c1-3-5-7-12-10(11)6-9-13-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyREGXYOHGGGSCFK-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds8

About butyl 3-prop-2-enylsulfanylpropanoate

butyl 3-prop-2-enylsulfanylpropanoate (PubChem CID 534800) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is butyl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-prop-2-enylsulfanylpropanoate
PubChem CID534800
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namebutyl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OCCCC
InChIInChI=1S/C10H18O2S/c1-3-5-7-12-10(11)6-9-13-8-4-2/h4H,2-3,5-9H2,1H3
InChIKeyREGXYOHGGGSCFK-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
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

butyl 3-decylsulfanylpropanoate
CID 170856947
CID 173301944
CID 173301944
butyl 3-hydroxysulfanylpropanoate
CID 170200177
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
dibutyl heptadecanedioate
CID 87117348
3-[3-(4-butanoyloxybutoxy)-3-oxopropyl]sulfanylpropanoic acid
CID 153492694
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
octyl 3-[3-[dibutyl-[3-(3-octoxy-3-oxopropyl)sulfanylpropanoyloxy]stannyl]oxy-3-oxopropyl]sulfanylpropanoate
CID 139716412
octadecyl 3-methylsulfanylpropanoate
CID 22981932
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
octyl 3-methylsulfanylpropanoate
CID 22981933
butyl hexanoate;λ2-stannane
CID 174326470

Frequently Asked Questions

What is the IUPAC name of butyl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of butyl 3-prop-2-enylsulfanylpropanoate (CID 534800) is butyl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for butyl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for butyl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OCCCC.
What is the InChIKey of butyl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is REGXYOHGGGSCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-5-7-12-10(11)6-9-13-8-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of butyl 3-prop-2-enylsulfanylpropanoate?
butyl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 534800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).