3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol

C11H12OS2 — CID 142035340

IUPAC3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol
SMILESC=C(SO)c1cccc(S)c1/C=C\C
InChIInChI=1S/C11H12OS2/c1-3-5-10-9(8(2)14-12)6-4-7-11(10)13/h3-7,12-13H,2H2,1H3/b5-3-
InChIKeyFRWCYTQULYIMPT-HYXAFXHYSA-N
MW224.35 g/mol
LogP4.19
Rot. Bonds3

About 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol

3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol (PubChem CID 142035340) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol.

Molecular Properties

Compound Name3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol
PubChem CID142035340
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol
SMILESC=C(SO)c1cccc(S)c1/C=C\C
InChIInChI=1S/C11H12OS2/c1-3-5-10-9(8(2)14-12)6-4-7-11(10)13/h3-7,12-13H,2H2,1H3/b5-3-
InChIKeyFRWCYTQULYIMPT-HYXAFXHYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol?
The IUPAC name of 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol (CID 142035340) is 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol.
What is the SMILES notation for 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol?
The canonical SMILES for 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol is C=C(SO)c1cccc(S)c1/C=C\C.
What is the InChIKey of 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol?
The InChIKey is FRWCYTQULYIMPT-HYXAFXHYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-3-5-10-9(8(2)14-12)6-4-7-11(10)13/h3-7,12-13H,2H2,1H3/b5-3-.
What are the key properties of 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol?
3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol has a molecular weight of 224.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxysulfanylethenyl)-2-[(Z)-prop-1-enyl]benzenethiol is sourced from PubChem (CID 142035340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).