4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol

C16H16OS — CID 166858262

IUPAC4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol
SMILESC=C(c1ccc(S)cc1)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H16OS/c1-11-4-5-14(10-16(11)17-3)12(2)13-6-8-15(18)9-7-13/h4-10,18H,2H2,1,3H3
InChIKeyBSXNWBSHUDLONJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.35
Rot. Bonds3

About 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol

4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol (PubChem CID 166858262) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol.

Molecular Properties

Compound Name4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol
PubChem CID166858262
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol
SMILESC=C(c1ccc(S)cc1)c1ccc(C)c(OC)c1
InChIInChI=1S/C16H16OS/c1-11-4-5-14(10-16(11)17-3)12(2)13-6-8-15(18)9-7-13/h4-10,18H,2H2,1,3H3
InChIKeyBSXNWBSHUDLONJ-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol?
The IUPAC name of 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol (CID 166858262) is 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol.
What is the SMILES notation for 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol?
The canonical SMILES for 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol is C=C(c1ccc(S)cc1)c1ccc(C)c(OC)c1.
What is the InChIKey of 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol?
The InChIKey is BSXNWBSHUDLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-4-5-14(10-16(11)17-3)12(2)13-6-8-15(18)9-7-13/h4-10,18H,2H2,1,3H3.
What are the key properties of 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol?
4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol has a molecular weight of 256.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxy-4-methylphenyl)ethenyl]benzenethiol is sourced from PubChem (CID 166858262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).