disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate

C15H15NNa2O3S — CID 159730003

IUPACdisodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate
SMILESC[O-].O=C([O-])C(SCc1ccncc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C14H13NO2S.CH3O.2Na/c16-14(17)13(12-4-2-1-3-5-12)18-10-11-6-8-15-9-7-11;1-2;;/h1-9,13H,10H2,(H,16,17);1H3;;/q;-1;2*+1/p-1
InChIKeyNBCULKQCKFQTOI-UHFFFAOYSA-M
MW335.34 g/mol
LogP-5.21
Rot. Bonds5

About disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate

disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate (PubChem CID 159730003) has the molecular formula C15H15NNa2O3S and a molecular weight of 335.34 g/mol. Its IUPAC name is disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Namedisodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate
PubChem CID159730003
Molecular FormulaC15H15NNa2O3S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Namedisodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate
SMILESC[O-].O=C([O-])C(SCc1ccncc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C14H13NO2S.CH3O.2Na/c16-14(17)13(12-4-2-1-3-5-12)18-10-11-6-8-15-9-7-11;1-2;;/h1-9,13H,10H2,(H,16,17);1H3;;/q;-1;2*+1/p-1
InChIKeyNBCULKQCKFQTOI-UHFFFAOYSA-M
XLogP-5.21
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-5.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-ethyl-2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 40635886
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
N-[(1S)-1-phenylbutyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 51963299
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651
2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4230015
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
1-phenylpropyl 2-pyridin-4-ylacetate
CID 11780100
4-[[(1S)-1-phenylpropyl]sulfonylmethyl]pyridine
CID 99794986
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
2-(pyridin-4-ylmethylsulfanyl)propyl acetate
CID 54460562
(1R)-1-amino-1-phenyl-3-pyridin-4-ylpropan-2-one
CID 104891227

Frequently Asked Questions

What is the IUPAC name of disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate?
The IUPAC name of disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate (CID 159730003) is disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate.
What is the SMILES notation for disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate?
The canonical SMILES for disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate is C[O-].O=C([O-])C(SCc1ccncc1)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate?
The InChIKey is NBCULKQCKFQTOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO2S.CH3O.2Na/c16-14(17)13(12-4-2-1-3-5-12)18-10-11-6-8-15-9-7-11;1-2;;/h1-9,13H,10H2,(H,16,17);1H3;;/q;-1;2*+1/p-1.
What are the key properties of disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate?
disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate has a molecular weight of 335.34 g/mol, XLogP of -5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;methanolate;2-phenyl-2-(pyridin-4-ylmethylsulfanyl)acetate is sourced from PubChem (CID 159730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).