1-butan-2-ylsulfanylethyl prop-2-enoate

C9H16O2S — CID 146302842

IUPAC1-butan-2-ylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)SC(C)CC
InChIInChI=1S/C9H16O2S/c1-5-7(3)12-8(4)11-9(10)6-2/h6-8H,2,5H2,1,3-4H3
InChIKeyUAOSUQHEZUJFSN-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.59
Rot. Bonds5

About 1-butan-2-ylsulfanylethyl prop-2-enoate

1-butan-2-ylsulfanylethyl prop-2-enoate (PubChem CID 146302842) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-butan-2-ylsulfanylethyl prop-2-enoate.

Molecular Properties

Compound Name1-butan-2-ylsulfanylethyl prop-2-enoate
PubChem CID146302842
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-butan-2-ylsulfanylethyl prop-2-enoate
SMILESC=CC(=O)OC(C)SC(C)CC
InChIInChI=1S/C9H16O2S/c1-5-7(3)12-8(4)11-9(10)6-2/h6-8H,2,5H2,1,3-4H3
InChIKeyUAOSUQHEZUJFSN-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 172734708
CID 172734708
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
CID 175309883
1-(1-prop-2-enoyloxyethylsulfanyloxysulfanyl)ethyl prop-2-enoate
CID 174766355
1-[4-(1-prop-2-enoyloxyethylsulfanyl)butylsulfanyl]ethyl prop-2-enoate
CID 23044367
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
1-aminopropyl prop-2-enoate;butane
CID 87190109
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanylethyl prop-2-enoate?
The IUPAC name of 1-butan-2-ylsulfanylethyl prop-2-enoate (CID 146302842) is 1-butan-2-ylsulfanylethyl prop-2-enoate.
What is the SMILES notation for 1-butan-2-ylsulfanylethyl prop-2-enoate?
The canonical SMILES for 1-butan-2-ylsulfanylethyl prop-2-enoate is C=CC(=O)OC(C)SC(C)CC.
What is the InChIKey of 1-butan-2-ylsulfanylethyl prop-2-enoate?
The InChIKey is UAOSUQHEZUJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-7(3)12-8(4)11-9(10)6-2/h6-8H,2,5H2,1,3-4H3.
What are the key properties of 1-butan-2-ylsulfanylethyl prop-2-enoate?
1-butan-2-ylsulfanylethyl prop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanylethyl prop-2-enoate is sourced from PubChem (CID 146302842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).