ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate

C14H16F2O3S2 — CID 102243012

IUPACethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate
SMILESCCOC(=O)C(F)(F)C(OC(=S)SC)c1ccc(C)cc1
InChIInChI=1S/C14H16F2O3S2/c1-4-18-12(17)14(15,16)11(19-13(20)21-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyQQBPOJAFWGZKKC-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate

ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate (PubChem CID 102243012) has the molecular formula C14H16F2O3S2 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate
PubChem CID102243012
Molecular FormulaC14H16F2O3S2
Molecular Weight334.41 g/mol
Exact Mass334.05
IUPAC Nameethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate
SMILESCCOC(=O)C(F)(F)C(OC(=S)SC)c1ccc(C)cc1
InChIInChI=1S/C14H16F2O3S2/c1-4-18-12(17)14(15,16)11(19-13(20)21-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyQQBPOJAFWGZKKC-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3S)-2,2-difluoro-3-naphthalen-2-yl-3-propanoyloxypropanoate
CID 102406354
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-phenylmethoxypropanoate
CID 10925783
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate (CID 102243012) is ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate is CCOC(=O)C(F)(F)C(OC(=S)SC)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate?
The InChIKey is QQBPOJAFWGZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3S2/c1-4-18-12(17)14(15,16)11(19-13(20)21-3)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate?
ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate has a molecular weight of 334.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate is sourced from PubChem (CID 102243012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).