1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate

C10H18O2S — CID 175309883

IUPAC1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)SC(C)CC
InChIInChI=1S/C10H18O2S/c1-6-8(4)13-9(5)12-10(11)7(2)3/h8-9H,2,6H2,1,3-5H3
InChIKeyGFPSGUFTNBYQIH-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.98
Rot. Bonds5

About 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate

1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate (PubChem CID 175309883) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
PubChem CID175309883
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)SC(C)CC
InChIInChI=1S/C10H18O2S/c1-6-8(4)13-9(5)12-10(11)7(2)3/h8-9H,2,6H2,1,3-5H3
InChIKeyGFPSGUFTNBYQIH-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.98
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

1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 23044369
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
CID 174829829
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87570281
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate (CID 175309883) is 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)SC(C)CC.
What is the InChIKey of 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate?
The InChIKey is GFPSGUFTNBYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-6-8(4)13-9(5)12-10(11)7(2)3/h8-9H,2,6H2,1,3-5H3.
What are the key properties of 1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate?
1-butan-2-ylsulfanylethyl 2-methylprop-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.98, 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 2-methylprop-2-enoate is sourced from PubChem (CID 175309883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).