methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate

C16H18O4S3 — CID 88654208

IUPACmethyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate
SMILESCCCCOC(=O)C(Sc1ccccc1)=C1SC(C(=O)OC)S1
InChIInChI=1S/C16H18O4S3/c1-3-4-10-20-13(17)12(21-11-8-6-5-7-9-11)15-22-16(23-15)14(18)19-2/h5-9,16H,3-4,10H2,1-2H3/b15-12-
InChIKeyUIDDWJUKHGPWEA-QINSGFPZSA-N
MW370.52 g/mol
LogP4.27
Rot. Bonds7

About methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate

methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate (PubChem CID 88654208) has the molecular formula C16H18O4S3 and a molecular weight of 370.52 g/mol. Its IUPAC name is methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate
PubChem CID88654208
Molecular FormulaC16H18O4S3
Molecular Weight370.52 g/mol
Exact Mass370.04
IUPAC Namemethyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate
SMILESCCCCOC(=O)C(Sc1ccccc1)=C1SC(C(=O)OC)S1
InChIInChI=1S/C16H18O4S3/c1-3-4-10-20-13(17)12(21-11-8-6-5-7-9-11)15-22-16(23-15)14(18)19-2/h5-9,16H,3-4,10H2,1-2H3/b15-12-
InChIKeyUIDDWJUKHGPWEA-QINSGFPZSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl N-phenylsulfanylcarbothioylcarbamate
CID 87668595
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-(phenylcarbamoyl)carbamate
CID 67363969
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
butyl N-anilinocarbamate
CID 57279128
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
(111C)butyl benzoate
CID 11994383
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 3-phenylprop-2-ynoate
CID 11769566

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate?
The IUPAC name of methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate (CID 88654208) is methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate.
What is the SMILES notation for methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate?
The canonical SMILES for methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate is CCCCOC(=O)C(Sc1ccccc1)=C1SC(C(=O)OC)S1.
What is the InChIKey of methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate?
The InChIKey is UIDDWJUKHGPWEA-QINSGFPZSA-N. The full InChI is InChI=1S/C16H18O4S3/c1-3-4-10-20-13(17)12(21-11-8-6-5-7-9-11)15-22-16(23-15)14(18)19-2/h5-9,16H,3-4,10H2,1-2H3/b15-12-.
What are the key properties of methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate?
methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate has a molecular weight of 370.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate is sourced from PubChem (CID 88654208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).