dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate

C16H14O4S — CID 24808866

IUPACdimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C16H14O4S/c1-19-15(17)10-14(16(18)20-2)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3/b14-10+
InChIKeyYLNXPCDTNPUMCM-GXDHUFHOSA-N
MW302.35 g/mol
LogP3.16
Rot. Bonds4

About dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate

dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate (PubChem CID 24808866) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
PubChem CID24808866
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namedimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C16H14O4S/c1-19-15(17)10-14(16(18)20-2)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3/b14-10+
InChIKeyYLNXPCDTNPUMCM-GXDHUFHOSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxy-5-naphthalen-2-ylsulfanylcyclohexa-2,5-diene-1,4-dione
CID 314728
methyl (2E)-3-(naphthalen-2-ylsulfonyl)prop-2-enoate
CID 886360
Ethyl naphthalen-2-ylsulfanylformate
CID 2732453
2-Propenoic acid, 3-(2-naphthalenylsulfonyl)-, methyl ester, (Z)-
CID 2247868
ethyl (Z)-3-(2-naphthylsulfanyl)prop-2-enoate
CID 46906487
ethyl (Z)-3-(1-naphthylsulfanyl)prop-2-enoate
CID 46906489
2-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylnaphthalene
CID 10708508
methyl (Z)-3-phenyl-2-phenylsulfanylprop-2-enoate
CID 12256077
methyl (Z)-3-phenyl-3-phenylsulfanylprop-2-enoate
CID 13109455
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
CID 59028790
3-[6-(3-Fluoro-benzenesulfonyl)-naphthalen-1-yl]-acrylic acid ethyl ester
CID 68510882
methyl (Z)-3-(4-fluoro-3-phenylsulfanylphenyl)prop-2-enoate
CID 139922201

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate (CID 24808866) is dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate is COC(=O)/C=C(/Sc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate?
The InChIKey is YLNXPCDTNPUMCM-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H14O4S/c1-19-15(17)10-14(16(18)20-2)21-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate?
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate has a molecular weight of 302.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate is sourced from PubChem (CID 24808866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).