3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid

C16H19O5PS — CID 134479334

IUPAC3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid
SMILESCC(C)(CC(=O)S)c1cc2ccccc2cc1COP(=O)(O)O
InChIInChI=1S/C16H19O5PS/c1-16(2,9-15(17)23)14-8-12-6-4-3-5-11(12)7-13(14)10-21-22(18,19)20/h3-8H,9-10H2,1-2H3,(H,17,23)(H2,18,19,20)
InChIKeyXNNIHOVYOWSGQR-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.57
Rot. Bonds6

About 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid

3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid (PubChem CID 134479334) has the molecular formula C16H19O5PS and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid.

Molecular Properties

Compound Name3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid
PubChem CID134479334
Molecular FormulaC16H19O5PS
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid
SMILESCC(C)(CC(=O)S)c1cc2ccccc2cc1COP(=O)(O)O
InChIInChI=1S/C16H19O5PS/c1-16(2,9-15(17)23)14-8-12-6-4-3-5-11(12)7-13(14)10-21-22(18,19)20/h3-8H,9-10H2,1-2H3,(H,17,23)(H2,18,19,20)
InChIKeyXNNIHOVYOWSGQR-UHFFFAOYSA-N
XLogP3.57
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
CID 145166409
2,3-ditert-butylnaphthalene
CID 14173307
(2-formylphenyl)methyl dihydrogen phosphate
CID 143907247
(3-hydroxynaphthalen-2-yl)methyl 2,2-dimethylpropanoate
CID 11276917
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate
CID 166506026
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
(3,6-ditert-butylnaphthalen-2-yl) dihydrogen phosphate
CID 162260260
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
3-(phosphonooxymethyl)benzoic acid
CID 67041186
[4-(phosphonooxymethyl)phenyl]methyl dihydrogen phosphate
CID 118583982
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid?
The IUPAC name of 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid (CID 134479334) is 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid.
What is the SMILES notation for 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid?
The canonical SMILES for 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid is CC(C)(CC(=O)S)c1cc2ccccc2cc1COP(=O)(O)O.
What is the InChIKey of 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid?
The InChIKey is XNNIHOVYOWSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O5PS/c1-16(2,9-15(17)23)14-8-12-6-4-3-5-11(12)7-13(14)10-21-22(18,19)20/h3-8H,9-10H2,1-2H3,(H,17,23)(H2,18,19,20).
What are the key properties of 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid?
3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid has a molecular weight of 354.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid is sourced from PubChem (CID 134479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).