(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate

C10H9F3O2S — CID 13452216

IUPAC(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
SMILESCc1ccc(SCOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16-6-15-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyDLUUNFICNLDVTD-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.15
Rot. Bonds3

About (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate

(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate (PubChem CID 13452216) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
PubChem CID13452216
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
SMILESCc1ccc(SCOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16-6-15-9(14)10(11,12)13/h2-5H,6H2,1H3
InChIKeyDLUUNFICNLDVTD-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
CID 102598447
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)acetamide
CID 81341154
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
2-fluoro-2-methyl-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 105467034
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
methyl (2S,3R)-2-amino-4,4-difluoro-3-methyl-3-[(4-methylphenyl)sulfanylmethyl]butanoate
CID 157389994

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate (CID 13452216) is (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate is Cc1ccc(SCOC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate?
The InChIKey is DLUUNFICNLDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-7-2-4-8(5-3-7)16-6-15-9(14)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate?
(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate has a molecular weight of 250.24 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 13452216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).