(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate

C9H16O2S — CID 20643880

IUPAC(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CSCC
InChIInChI=1S/C9H16O2S/c1-5-8(10)11-9(3,4)7-12-6-2/h5H,1,6-7H2,2-4H3
InChIKeyDQMNQDBJDSSUKU-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds5

About (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate

(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate (PubChem CID 20643880) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate
PubChem CID20643880
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CSCC
InChIInChI=1S/C9H16O2S/c1-5-8(10)11-9(3,4)7-12-6-2/h5H,1,6-7H2,2-4H3
InChIKeyDQMNQDBJDSSUKU-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate?
The IUPAC name of (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate (CID 20643880) is (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate?
The canonical SMILES for (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(C)CSCC.
What is the InChIKey of (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate?
The InChIKey is DQMNQDBJDSSUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-5-8(10)11-9(3,4)7-12-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate?
(1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-2-methylpropan-2-yl) prop-2-enoate is sourced from PubChem (CID 20643880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).