4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol

C26H24S2 — CID 139340673

IUPAC4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol
SMILESCC1(C(C)(c2ccc(S)cc2)c2ccc(S)cc2)C=CC=c2ccccc2=C1
InChIInChI=1S/C26H24S2/c1-25(17-5-8-19-6-3-4-7-20(19)18-25)26(2,21-9-13-23(27)14-10-21)22-11-15-24(28)16-12-22/h3-18,27-28H,1-2H3
InChIKeyXIFNIENVPGPWHN-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.41
Rot. Bonds3

About 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol

4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol (PubChem CID 139340673) has the molecular formula C26H24S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol.

Molecular Properties

Compound Name4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol
PubChem CID139340673
Molecular FormulaC26H24S2
Molecular Weight400.61 g/mol
Exact Mass400.13
IUPAC Name4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol
SMILESCC1(C(C)(c2ccc(S)cc2)c2ccc(S)cc2)C=CC=c2ccccc2=C1
InChIInChI=1S/C26H24S2/c1-25(17-5-8-19-6-3-4-7-20(19)18-25)26(2,21-9-13-23(27)14-10-21)22-11-15-24(28)16-12-22/h3-18,27-28H,1-2H3
InChIKeyXIFNIENVPGPWHN-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
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-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol?
The IUPAC name of 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol (CID 139340673) is 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol.
What is the SMILES notation for 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol?
The canonical SMILES for 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol is CC1(C(C)(c2ccc(S)cc2)c2ccc(S)cc2)C=CC=c2ccccc2=C1.
What is the InChIKey of 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol?
The InChIKey is XIFNIENVPGPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24S2/c1-25(17-5-8-19-6-3-4-7-20(19)18-25)26(2,21-9-13-23(27)14-10-21)22-11-15-24(28)16-12-22/h3-18,27-28H,1-2H3.
What are the key properties of 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol?
4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol has a molecular weight of 400.61 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-methylbenzo[7]annulen-6-yl)-1-(4-sulfanylphenyl)ethyl]benzenethiol is sourced from PubChem (CID 139340673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).