4-penta-1,4-dien-3-yloxybenzenethiol

C11H12OS — CID 163873156

IUPAC4-penta-1,4-dien-3-yloxybenzenethiol
SMILESC=CC(C=C)Oc1ccc(S)cc1
InChIInChI=1S/C11H12OS/c1-3-9(4-2)12-10-5-7-11(13)8-6-10/h3-9,13H,1-2H2
InChIKeyPMOYEGWEVGUVFB-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.09
Rot. Bonds4

About 4-penta-1,4-dien-3-yloxybenzenethiol

4-penta-1,4-dien-3-yloxybenzenethiol (PubChem CID 163873156) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-penta-1,4-dien-3-yloxybenzenethiol.

Molecular Properties

Compound Name4-penta-1,4-dien-3-yloxybenzenethiol
PubChem CID163873156
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4-penta-1,4-dien-3-yloxybenzenethiol
SMILESC=CC(C=C)Oc1ccc(S)cc1
InChIInChI=1S/C11H12OS/c1-3-9(4-2)12-10-5-7-11(13)8-6-10/h3-9,13H,1-2H2
InChIKeyPMOYEGWEVGUVFB-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-cyclopropylethoxy)benzenethiol
CID 142872065
4-(3-dimethylsilylpent-4-enoxy)benzenethiol
CID 154105807
4-(1-methoxybutan-2-yloxy)benzenethiol
CID 70906550
4-[2-(4-sulfanylphenoxy)ethoxy]benzenethiol
CID 23290224
4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
CID 153347522
1-(1-iodoprop-2-enoxy)-4-methylbenzene
CID 134463501
amino(1-phenoxyprop-2-enyl)azanium
CID 173197898
4-heptan-2-yloxybenzenethiol
CID 19843806
4-(1-pyridin-4-yloxyprop-2-enyl)pyridine
CID 91146300
1-chloroprop-2-enoxybenzene
CID 23328786
1-phenoxyprop-2-enylbenzene
CID 11735962
2-phenoxypropanedial
CID 54237008

Frequently Asked Questions

What is the IUPAC name of 4-penta-1,4-dien-3-yloxybenzenethiol?
The IUPAC name of 4-penta-1,4-dien-3-yloxybenzenethiol (CID 163873156) is 4-penta-1,4-dien-3-yloxybenzenethiol.
What is the SMILES notation for 4-penta-1,4-dien-3-yloxybenzenethiol?
The canonical SMILES for 4-penta-1,4-dien-3-yloxybenzenethiol is C=CC(C=C)Oc1ccc(S)cc1.
What is the InChIKey of 4-penta-1,4-dien-3-yloxybenzenethiol?
The InChIKey is PMOYEGWEVGUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-9(4-2)12-10-5-7-11(13)8-6-10/h3-9,13H,1-2H2.
What are the key properties of 4-penta-1,4-dien-3-yloxybenzenethiol?
4-penta-1,4-dien-3-yloxybenzenethiol has a molecular weight of 192.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-penta-1,4-dien-3-yloxybenzenethiol is sourced from PubChem (CID 163873156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).