4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol

C11H13ClOS — CID 170478177

IUPAC4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
SMILESCOc1cc(Cl)cc(C=CCCS)c1
InChIInChI=1S/C11H13ClOS/c1-13-11-7-9(4-2-3-5-14)6-10(12)8-11/h2,4,6-8,14H,3,5H2,1H3
InChIKeyGZTMBAFEKZGXEG-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.68
Rot. Bonds4

About 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol

4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol (PubChem CID 170478177) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
PubChem CID170478177
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
SMILESCOc1cc(Cl)cc(C=CCCS)c1
InChIInChI=1S/C11H13ClOS/c1-13-11-7-9(4-2-3-5-14)6-10(12)8-11/h2,4,6-8,14H,3,5H2,1H3
InChIKeyGZTMBAFEKZGXEG-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
CID 170486814
1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
CID 170499055
3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
CID 169455064
3-(4-chlorobut-1-enyl)-5-methoxyaniline
CID 170499226
1-[(E)-dec-1-enyl]-3,5-dimethoxybenzene
CID 102295508
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
3-[(Z)-hept-1-enyl]-5-methoxyphenol;methane
CID 158001275
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol (CID 170478177) is 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol is COc1cc(Cl)cc(C=CCCS)c1.
What is the InChIKey of 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol?
The InChIKey is GZTMBAFEKZGXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-13-11-7-9(4-2-3-5-14)6-10(12)8-11/h2,4,6-8,14H,3,5H2,1H3.
What are the key properties of 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol?
4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol has a molecular weight of 228.74 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).