2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C17H20O4S — CID 118711604

IUPAC2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(C)=O)ccc2c1
InChIInChI=1S/C17H20O4S/c1-12(17(18)21-8-9-22(3)19)13-4-5-15-11-16(20-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-,22?/m0/s1
InChIKeyTYPFNGYHRVKGRO-BJDAYTSDSA-N
MW320.41 g/mol
LogP2.87
Rot. Bonds6

About 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 118711604) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID118711604
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(C)=O)ccc2c1
InChIInChI=1S/C17H20O4S/c1-12(17(18)21-8-9-22(3)19)13-4-5-15-11-16(20-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-,22?/m0/s1
InChIKeyTYPFNGYHRVKGRO-BJDAYTSDSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 118711604) is 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCS(C)=O)ccc2c1.
What is the InChIKey of 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is TYPFNGYHRVKGRO-BJDAYTSDSA-N. The full InChI is InChI=1S/C17H20O4S/c1-12(17(18)21-8-9-22(3)19)13-4-5-15-11-16(20-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-,22?/m0/s1.
What are the key properties of 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 320.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 118711604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).