(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate

C10H11IO2S2 — CID 102196618

IUPAC(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate
SMILESO=C(Oc1ccc(I)cc1)C(CS)CS
InChIInChI=1S/C10H11IO2S2/c11-8-1-3-9(4-2-8)13-10(12)7(5-14)6-15/h1-4,7,14-15H,5-6H2
InChIKeyAUFUTYYZBWOCJO-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.67
Rot. Bonds4

About (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate

(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate (PubChem CID 102196618) has the molecular formula C10H11IO2S2 and a molecular weight of 354.23 g/mol. Its IUPAC name is (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate.

Molecular Properties

Compound Name(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate
PubChem CID102196618
Molecular FormulaC10H11IO2S2
Molecular Weight354.23 g/mol
Exact Mass353.92
IUPAC Name(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate
SMILESO=C(Oc1ccc(I)cc1)C(CS)CS
InChIInChI=1S/C10H11IO2S2/c11-8-1-3-9(4-2-8)13-10(12)7(5-14)6-15/h1-4,7,14-15H,5-6H2
InChIKeyAUFUTYYZBWOCJO-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545
phenyl 2-amino-3-sulfanylpropanoate
CID 19387766
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonate
CID 177131544
4-(4-iodophenoxy)-2,4-dioxobutanoic acid
CID 164747247
[4-(2-sulfanylacetyl)oxyphenyl] 2-sulfanylacetate
CID 142849680
phenyl (2S)-2-[(4-iodophenyl)methoxy]propanoate
CID 142680696
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
tert-butyl (4-iodophenyl) carbonate
CID 22345872
(4-hydroxyphenyl) 2,2-diiodoacetate
CID 87220773
methyl 3-(4-iodophenoxy)-2-methylpropanoate
CID 43538009
1-(4-iodophenoxy)propan-2-ol
CID 65277775
1-(4-iodophenoxy)propan-2-yl carbamate
CID 175114325

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate?
The IUPAC name of (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate (CID 102196618) is (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate.
What is the SMILES notation for (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate?
The canonical SMILES for (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate is O=C(Oc1ccc(I)cc1)C(CS)CS.
What is the InChIKey of (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate?
The InChIKey is AUFUTYYZBWOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2S2/c11-8-1-3-9(4-2-8)13-10(12)7(5-14)6-15/h1-4,7,14-15H,5-6H2.
What are the key properties of (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate?
(4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate has a molecular weight of 354.23 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3-sulfanyl-2-(sulfanylmethyl)propanoate is sourced from PubChem (CID 102196618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).