dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate

C18H18O5S — CID 101478854

IUPACdimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate
SMILESCCc1ccc(Sc2cc(O)c(C(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C18H18O5S/c1-4-11-5-7-12(8-6-11)24-13-9-14(17(20)22-2)16(15(19)10-13)18(21)23-3/h5-10,19H,4H2,1-3H3
InChIKeyGEBSJLOKEMISAQ-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.68
Rot. Bonds5

About dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate

dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate (PubChem CID 101478854) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate
PubChem CID101478854
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Namedimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate
SMILESCCc1ccc(Sc2cc(O)c(C(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C18H18O5S/c1-4-11-5-7-12(8-6-11)24-13-9-14(17(20)22-2)16(15(19)10-13)18(21)23-3/h5-10,19H,4H2,1-3H3
InChIKeyGEBSJLOKEMISAQ-UHFFFAOYSA-N
XLogP3.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
4-[3-carboxy-4-[(4-ethylphenyl)methoxycarbonyl]phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 58500816
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
2-amino-5-(4-ethylphenyl)sulfanylbenzoic acid
CID 91880175
methyl 4-(4-aminophenyl)sulfanyl-2-ethylbenzoate
CID 91880136
methyl 5-(4-cyanophenyl)sulfanyl-2-ethylbenzoate
CID 91878501
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
2-ethyl-5-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91879440
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
methyl 4-chlorosulfanyl-2-hydroxybenzoate
CID 87620166

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate (CID 101478854) is dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate is CCc1ccc(Sc2cc(O)c(C(=O)OC)c(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate?
The InChIKey is GEBSJLOKEMISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-4-11-5-7-12(8-6-11)24-13-9-14(17(20)22-2)16(15(19)10-13)18(21)23-3/h5-10,19H,4H2,1-3H3.
What are the key properties of dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate?
dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-ethylphenyl)sulfanyl-3-hydroxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 101478854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).