methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate

C16H16O3S — CID 91879403

IUPACmethyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
SMILESCCc1ccc(Sc2ccc(C(=O)OC)c(O)c2)cc1
InChIInChI=1S/C16H16O3S/c1-3-11-4-6-12(7-5-11)20-13-8-9-14(15(17)10-13)16(18)19-2/h4-10,17H,3H2,1-2H3
InChIKeyMWXIFARXKLZJTR-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.89
Rot. Bonds4

About methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate

methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate (PubChem CID 91879403) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
PubChem CID91879403
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Namemethyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
SMILESCCc1ccc(Sc2ccc(C(=O)OC)c(O)c2)cc1
InChIInChI=1S/C16H16O3S/c1-3-11-4-6-12(7-5-11)20-13-8-9-14(15(17)10-13)16(18)19-2/h4-10,17H,3H2,1-2H3
InChIKeyMWXIFARXKLZJTR-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate
CID 101478854
methyl 4-chlorosulfanyl-2-hydroxybenzoate
CID 87620166
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate?
The IUPAC name of methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate (CID 91879403) is methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate is CCc1ccc(Sc2ccc(C(=O)OC)c(O)c2)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate?
The InChIKey is MWXIFARXKLZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-3-11-4-6-12(7-5-11)20-13-8-9-14(15(17)10-13)16(18)19-2/h4-10,17H,3H2,1-2H3.
What are the key properties of methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate?
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate has a molecular weight of 288.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate is sourced from PubChem (CID 91879403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).