(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate

C8H14O2S — CID 20643698

IUPAC(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CSC
InChIInChI=1S/C8H14O2S/c1-5-7(9)10-8(2,3)6-11-4/h5H,1,6H2,2-4H3
InChIKeyOASIDQPQEYPNFV-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.86
Rot. Bonds4

About (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate

(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate (PubChem CID 20643698) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
PubChem CID20643698
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CSC
InChIInChI=1S/C8H14O2S/c1-5-7(9)10-8(2,3)6-11-4/h5H,1,6H2,2-4H3
InChIKeyOASIDQPQEYPNFV-UHFFFAOYSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(5-amino-2-methyl-5-prop-2-enoyloxyhexan-2-yl) prop-2-enoate
CID 146606688
[4-(dimethylamino)-2-methylbutan-2-yl] prop-2-enoate
CID 139716915
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440
tert-butyl prop-2-enoate;methanol
CID 174833528
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate?
The IUPAC name of (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate (CID 20643698) is (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate.
What is the SMILES notation for (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate?
The canonical SMILES for (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)CSC.
What is the InChIKey of (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate?
The InChIKey is OASIDQPQEYPNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-7(9)10-8(2,3)6-11-4/h5H,1,6H2,2-4H3.
What are the key properties of (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate?
(2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate has a molecular weight of 174.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-methylsulfanylpropan-2-yl) prop-2-enoate is sourced from PubChem (CID 20643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).