methyl 3-(thian-4-ylmethyl)but-3-enoate

C11H18O2S — CID 117268413

IUPACmethyl 3-(thian-4-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCSCC1
InChIInChI=1S/C11H18O2S/c1-9(8-11(12)13-2)7-10-3-5-14-6-4-10/h10H,1,3-8H2,2H3
InChIKeyFVNYHXXNTZRKGS-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.64
Rot. Bonds4

About methyl 3-(thian-4-ylmethyl)but-3-enoate

methyl 3-(thian-4-ylmethyl)but-3-enoate (PubChem CID 117268413) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is methyl 3-(thian-4-ylmethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(thian-4-ylmethyl)but-3-enoate
PubChem CID117268413
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Namemethyl 3-(thian-4-ylmethyl)but-3-enoate
SMILESC=C(CC(=O)OC)CC1CCSCC1
InChIInChI=1S/C11H18O2S/c1-9(8-11(12)13-2)7-10-3-5-14-6-4-10/h10H,1,3-8H2,2H3
InChIKeyFVNYHXXNTZRKGS-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-4,5-dimethyl-2-(3-methylbut-3-enyl)-2,3-dihydrothiophene-3-carboxylate
CID 134996316
methyl (3S)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226564
Methyl 5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226596
methyl (3R)-5-methyl-4-methylidene-3-(2-methylsulfanylethyl)hexanoate
CID 58226656
Ethyl 2-(oxan-4-yl)-2,3-dihydrothiophene-4-carboxylate
CID 70998067
Ethane;2-(trimethyl-lambda4-sulfanyl)ethyl 3-methylidenecyclohexane-1-carboxylate
CID 143171444
methyl (2S)-2-methyl-3-[2-(2-methylprop-2-enyl)-1,3-dithian-2-yl]propanoate
CID 148788688
2-[(3S)-4-methylidene-5-prop-2-enylthian-3-yl]acetic acid
CID 154609096
2-[(3S)-5-ethyl-4-methylidenethian-3-yl]acetic acid
CID 155017990
Methyl 7-(oxomethylidene)-4-thiaspiro[2.5]octane-6-carboxylate
CID 170693519
Methyl 8-(oxomethylidene)-5-thiaspiro[3.5]nonane-7-carboxylate
CID 170693521
Ethyl (3-methylene-6,10-dithiaspiro[4.5]dec-1-yl)acetate
CID 13600105

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thian-4-ylmethyl)but-3-enoate?
The IUPAC name of methyl 3-(thian-4-ylmethyl)but-3-enoate (CID 117268413) is methyl 3-(thian-4-ylmethyl)but-3-enoate.
What is the SMILES notation for methyl 3-(thian-4-ylmethyl)but-3-enoate?
The canonical SMILES for methyl 3-(thian-4-ylmethyl)but-3-enoate is C=C(CC(=O)OC)CC1CCSCC1.
What is the InChIKey of methyl 3-(thian-4-ylmethyl)but-3-enoate?
The InChIKey is FVNYHXXNTZRKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-9(8-11(12)13-2)7-10-3-5-14-6-4-10/h10H,1,3-8H2,2H3.
What are the key properties of methyl 3-(thian-4-ylmethyl)but-3-enoate?
methyl 3-(thian-4-ylmethyl)but-3-enoate has a molecular weight of 214.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thian-4-ylmethyl)but-3-enoate is sourced from PubChem (CID 117268413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).