methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate

C19H20O3S2 — CID 22985977

IUPACmethyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Oc3ccccc3)cc2)CCSCC1
InChIInChI=1S/C19H20O3S2/c1-21-18(20)19(11-13-23-14-12-19)24-17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyQXJBXTYESQVSDU-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.01
Rot. Bonds5

About methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate

methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate (PubChem CID 22985977) has the molecular formula C19H20O3S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate
PubChem CID22985977
Molecular FormulaC19H20O3S2
Molecular Weight360.50 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Oc3ccccc3)cc2)CCSCC1
InChIInChI=1S/C19H20O3S2/c1-21-18(20)19(11-13-23-14-12-19)24-17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyQXJBXTYESQVSDU-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
N-hydroxy-4-(4-methylphenyl)sulfanylthiane-4-carboxamide;molecular oxygen
CID 91460282
methyl 1-(3-methylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035109
methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate
CID 71580698
1-hydroxysulfanyl-4-phenoxybenzene
CID 140545785
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
methyl (4-phenoxyphenyl) carbonate
CID 19704468
N-hydroxy-4-(4-phenoxyphenyl)sulfonyloxane-4-carboxamide;methyl oxane-4-carboxylate;methyl 4-(4-phenoxyphenyl)sulfanyloxane-4-carboxylate;methyl 4-(4-phenoxyphenyl)sulfonyloxane-4-carboxylate;oxane-4-carbonitrile;oxane-4-carboxylic acid;oxan-4-ol;1-phenoxy-4-[(4-phenoxyphenyl)disulfanyl]benzene;4-(4-phenoxyphenyl)sulfonyloxane-4-carboxylic acid
CID 158290881
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855429
1-(4-phenoxyphenyl)cyclopropane-1-carboxamide
CID 174895931
(4-phenoxyphenyl) thiomorpholine-4-carboxylate
CID 15225159
N-(2,4-dimethoxyphenyl)-1-phenylsulfanylcyclopropane-1-carboxamide
CID 100784930

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate?
The IUPAC name of methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate (CID 22985977) is methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate.
What is the SMILES notation for methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate?
The canonical SMILES for methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate is COC(=O)C1(Sc2ccc(Oc3ccccc3)cc2)CCSCC1.
What is the InChIKey of methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate?
The InChIKey is QXJBXTYESQVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S2/c1-21-18(20)19(11-13-23-14-12-19)24-17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3.
What are the key properties of methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate?
methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-phenoxyphenyl)sulfanylthiane-4-carboxylate is sourced from PubChem (CID 22985977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).