2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate

C12H13O5S2- — CID 19356368

IUPAC2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
SMILESCOC(=O)CSc1ccc([O-])c(SCC(=O)OC)c1
InChIInChI=1S/C12H14O5S2/c1-16-11(14)6-18-8-3-4-9(13)10(5-8)19-7-12(15)17-2/h3-5,13H,6-7H2,1-2H3/p-1
InChIKeySWNBHLGBHJHENI-UHFFFAOYSA-M
MW301.37 g/mol
LogP1.29
Rot. Bonds6

About 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate

2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate (PubChem CID 19356368) has the molecular formula C12H13O5S2- and a molecular weight of 301.37 g/mol. Its IUPAC name is 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate.

Molecular Properties

Compound Name2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
PubChem CID19356368
Molecular FormulaC12H13O5S2-
Molecular Weight301.37 g/mol
Exact Mass301.02
IUPAC Name2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
SMILESCOC(=O)CSc1ccc([O-])c(SCC(=O)OC)c1
InChIInChI=1S/C12H14O5S2/c1-16-11(14)6-18-8-3-4-9(13)10(5-8)19-7-12(15)17-2/h3-5,13H,6-7H2,1-2H3/p-1
InChIKeySWNBHLGBHJHENI-UHFFFAOYSA-M
XLogP1.29
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
CID 4053646
methyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63807676
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 2-[4-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809087
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
methyl 2-(2,4-dimethoxyphenyl)sulfanylacetate
CID 117033993
methyl 2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanylacetate
CID 114055409

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate?
The IUPAC name of 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate (CID 19356368) is 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate.
What is the SMILES notation for 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate?
The canonical SMILES for 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate is COC(=O)CSc1ccc([O-])c(SCC(=O)OC)c1.
What is the InChIKey of 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate?
The InChIKey is SWNBHLGBHJHENI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O5S2/c1-16-11(14)6-18-8-3-4-9(13)10(5-8)19-7-12(15)17-2/h3-5,13H,6-7H2,1-2H3/p-1.
What are the key properties of 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate?
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate has a molecular weight of 301.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate is sourced from PubChem (CID 19356368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).