4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol

C13H17NO2S2 — CID 170479280

IUPAC4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol
SMILESO=S1(=O)CCCN1c1cccc(C=CCCS)c1
InChIInChI=1S/C13H17NO2S2/c15-18(16)10-4-8-14(18)13-7-3-6-12(11-13)5-1-2-9-17/h1,3,5-7,11,17H,2,4,8-10H2
InChIKeyJCRMABIDHDDLTG-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.56
Rot. Bonds4

About 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol (PubChem CID 170479280) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol
PubChem CID170479280
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol
SMILESO=S1(=O)CCCN1c1cccc(C=CCCS)c1
InChIInChI=1S/C13H17NO2S2/c15-18(16)10-4-8-14(18)13-7-3-6-12(11-13)5-1-2-9-17/h1,3,5-7,11,17H,2,4,8-10H2
InChIKeyJCRMABIDHDDLTG-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol (CID 170479280) is 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol is O=S1(=O)CCCN1c1cccc(C=CCCS)c1.
What is the InChIKey of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol?
The InChIKey is JCRMABIDHDDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c15-18(16)10-4-8-14(18)13-7-3-6-12(11-13)5-1-2-9-17/h1,3,5-7,11,17H,2,4,8-10H2.
What are the key properties of 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol?
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol has a molecular weight of 283.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).