(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate

C19H18ClO4S- — CID 7104142

IUPAC(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)C[C@@H](SCc2ccc(Cl)cc2)C(=O)[O-])cc1
InChIInChI=1S/C19H19ClO4S/c1-2-24-16-9-5-14(6-10-16)17(21)11-18(19(22)23)25-12-13-3-7-15(20)8-4-13/h3-10,18H,2,11-12H2,1H3,(H,22,23)/p-1/t18-/m1/s1
InChIKeySIMRPLDHTYWVHW-GOSISDBHSA-M
MW377.87 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate

(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 7104142) has the molecular formula C19H18ClO4S- and a molecular weight of 377.87 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID7104142
Molecular FormulaC19H18ClO4S-
Molecular Weight377.87 g/mol
Exact Mass377.06
IUPAC Name(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)C[C@@H](SCc2ccc(Cl)cc2)C(=O)[O-])cc1
InChIInChI=1S/C19H19ClO4S/c1-2-24-16-9-5-14(6-10-16)17(21)11-18(19(22)23)25-12-13-3-7-15(20)8-4-13/h3-10,18H,2,11-12H2,1H3,(H,22,23)/p-1/t18-/m1/s1
InChIKeySIMRPLDHTYWVHW-GOSISDBHSA-M
XLogP3.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-N-[[(2S)-2-methylspiro[2.5]octan-6-yl]methyl]-4-oxobutanamide
CID 142229735
2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
CID 105353061
(2S)-2-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
CID 2259475
2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091338
1-(4-ethoxyphenyl)-3-methylpentan-1-one
CID 13257676
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 7021292
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate (CID 7104142) is (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)C[C@@H](SCc2ccc(Cl)cc2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is SIMRPLDHTYWVHW-GOSISDBHSA-M. The full InChI is InChI=1S/C19H19ClO4S/c1-2-24-16-9-5-14(6-10-16)17(21)11-18(19(22)23)25-12-13-3-7-15(20)8-4-13/h3-10,18H,2,11-12H2,1H3,(H,22,23)/p-1/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate?
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 377.87 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 7104142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).