benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate

C14H12O2S2 — CID 136716597

IUPACbenzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate
SMILESO/C(=C\C(=S)SCc1ccccc1)c1ccco1
InChIInChI=1S/C14H12O2S2/c15-12(13-7-4-8-16-13)9-14(17)18-10-11-5-2-1-3-6-11/h1-9,15H,10H2/b12-9-
InChIKeyNGVGJAKXFLSEST-XFXZXTDPSA-N
MW276.38 g/mol
LogP4.44
Rot. Bonds4

About benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate

benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate (PubChem CID 136716597) has the molecular formula C14H12O2S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate.

Molecular Properties

Compound Namebenzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate
PubChem CID136716597
Molecular FormulaC14H12O2S2
Molecular Weight276.38 g/mol
Exact Mass276.03
IUPAC Namebenzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate
SMILESO/C(=C\C(=S)SCc1ccccc1)c1ccco1
InChIInChI=1S/C14H12O2S2/c15-12(13-7-4-8-16-13)9-14(17)18-10-11-5-2-1-3-6-11/h1-9,15H,10H2/b12-9-
InChIKeyNGVGJAKXFLSEST-XFXZXTDPSA-N
XLogP4.44
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate?
The IUPAC name of benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate (CID 136716597) is benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate.
What is the SMILES notation for benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate?
The canonical SMILES for benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate is O/C(=C\C(=S)SCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate?
The InChIKey is NGVGJAKXFLSEST-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H12O2S2/c15-12(13-7-4-8-16-13)9-14(17)18-10-11-5-2-1-3-6-11/h1-9,15H,10H2/b12-9-.
What are the key properties of benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate?
benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate has a molecular weight of 276.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(furan-2-yl)-3-hydroxyprop-2-enedithioate is sourced from PubChem (CID 136716597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).