ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate

C9H16O3S3 — CID 102389988

IUPACethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate
SMILESCCOC(=O)C(CS(C)=O)=C(SC)SC
InChIInChI=1S/C9H16O3S3/c1-5-12-8(10)7(6-15(4)11)9(13-2)14-3/h5-6H2,1-4H3
InChIKeyWPRKRCOMMPOCGT-UHFFFAOYSA-N
MW268.42 g/mol
LogP1.87
Rot. Bonds6

About ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate

ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate (PubChem CID 102389988) has the molecular formula C9H16O3S3 and a molecular weight of 268.42 g/mol. Its IUPAC name is ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate
PubChem CID102389988
Molecular FormulaC9H16O3S3
Molecular Weight268.42 g/mol
Exact Mass268.03
IUPAC Nameethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate
SMILESCCOC(=O)C(CS(C)=O)=C(SC)SC
InChIInChI=1S/C9H16O3S3/c1-5-12-8(10)7(6-15(4)11)9(13-2)14-3/h5-6H2,1-4H3
InChIKeyWPRKRCOMMPOCGT-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
CID 159370772
CID 159370772
(Z)-4-ethoxycarbonylhex-3-ene-3-sulfinic acid
CID 18341002
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
diethyl 2,3-bis(3-aminopropyl)but-2-enedioate
CID 173178622
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
diethyl 2-methyliminopropanedioate
CID 86205419
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
CID 71410896
ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate
CID 533771

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate (CID 102389988) is ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate is CCOC(=O)C(CS(C)=O)=C(SC)SC.
What is the InChIKey of ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate?
The InChIKey is WPRKRCOMMPOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S3/c1-5-12-8(10)7(6-15(4)11)9(13-2)14-3/h5-6H2,1-4H3.
What are the key properties of ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate?
ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate has a molecular weight of 268.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)prop-2-enoate is sourced from PubChem (CID 102389988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).