1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene

C4HCl5OS — CID 71324461

IUPAC1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene
SMILESOSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4HCl5OS/c5-1(3(7)8)2(6)4(9)11-10/h10H
InChIKeyOPBYXKWUGGEENE-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.72
Rot. Bonds2

About 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene

1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene (PubChem CID 71324461) has the molecular formula C4HCl5OS and a molecular weight of 274.38 g/mol. Its IUPAC name is 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene.

Molecular Properties

Compound Name1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene
PubChem CID71324461
Molecular FormulaC4HCl5OS
Molecular Weight274.38 g/mol
Exact Mass271.82
IUPAC Name1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene
SMILESOSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C4HCl5OS/c5-1(3(7)8)2(6)4(9)11-10/h10H
InChIKeyOPBYXKWUGGEENE-UHFFFAOYSA-N
XLogP4.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene?
The IUPAC name of 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene (CID 71324461) is 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene.
What is the SMILES notation for 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene?
The canonical SMILES for 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene is OSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene?
The InChIKey is OPBYXKWUGGEENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl5OS/c5-1(3(7)8)2(6)4(9)11-10/h10H.
What are the key properties of 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene?
1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene has a molecular weight of 274.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4-pentachloro-4-hydroxysulfanylbuta-1,3-diene is sourced from PubChem (CID 71324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).