(Z)-2-benzylsulfanylbut-2-enedioate

C11H8O4S-2 — CID 135070661

IUPAC(Z)-2-benzylsulfanylbut-2-enedioate
SMILESO=C([O-])/C=C(\SCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H10O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/p-2/b9-6-
InChIKeyIHKYQHODZGHUAQ-TWGQIWQCSA-L
MW236.25 g/mol
LogP-0.70
Rot. Bonds5

About (Z)-2-benzylsulfanylbut-2-enedioate

(Z)-2-benzylsulfanylbut-2-enedioate (PubChem CID 135070661) has the molecular formula C11H8O4S-2 and a molecular weight of 236.25 g/mol. Its IUPAC name is (Z)-2-benzylsulfanylbut-2-enedioate.

Molecular Properties

Compound Name(Z)-2-benzylsulfanylbut-2-enedioate
PubChem CID135070661
Molecular FormulaC11H8O4S-2
Molecular Weight236.25 g/mol
Exact Mass236.02
IUPAC Name(Z)-2-benzylsulfanylbut-2-enedioate
SMILESO=C([O-])/C=C(\SCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H10O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/p-2/b9-6-
InChIKeyIHKYQHODZGHUAQ-TWGQIWQCSA-L
XLogP-0.70
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.70
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

bis((Z)-2-benzylbut-2-enedioate);tin(4+)
CID 158581262
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
potassium 1-benzylsulfanyl-2-nitroethenethiol
CID 74086896
S-benzyl ethanethioate;propanoic acid
CID 157378732
S-benzyl N-phenylcarbamothioate
CID 11459176
(Z)-N-benzyl-2-benzylsulfanyl-3-phenylsulfanylprop-2-enamide
CID 53349014
N,N-bis(benzylsulfanylmethyl)prop-2-enamide
CID 57114251
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
CID 24836638
S-benzyl N-(oxomethylidene)carbamothioate
CID 12673105

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzylsulfanylbut-2-enedioate?
The IUPAC name of (Z)-2-benzylsulfanylbut-2-enedioate (CID 135070661) is (Z)-2-benzylsulfanylbut-2-enedioate.
What is the SMILES notation for (Z)-2-benzylsulfanylbut-2-enedioate?
The canonical SMILES for (Z)-2-benzylsulfanylbut-2-enedioate is O=C([O-])/C=C(\SCc1ccccc1)C(=O)[O-].
What is the InChIKey of (Z)-2-benzylsulfanylbut-2-enedioate?
The InChIKey is IHKYQHODZGHUAQ-TWGQIWQCSA-L. The full InChI is InChI=1S/C11H10O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)/p-2/b9-6-.
What are the key properties of (Z)-2-benzylsulfanylbut-2-enedioate?
(Z)-2-benzylsulfanylbut-2-enedioate has a molecular weight of 236.25 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzylsulfanylbut-2-enedioate is sourced from PubChem (CID 135070661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).