7-octadecylsulfanylphenanthrene-2-thiol

C32H46S2 — CID 167002416

IUPAC7-octadecylsulfanylphenanthrene-2-thiol
SMILESCCCCCCCCCCCCCCCCCCSc1ccc2c(ccc3cc(S)ccc32)c1
InChIInChI=1S/C32H46S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-21-23-32-28(26-30)19-18-27-25-29(33)20-22-31(27)32/h18-23,25-26,33H,2-17,24H2,1H3
InChIKeyFITOEWYUTUMUKM-UHFFFAOYSA-N
MW494.85 g/mol
LogP11.64
Rot. Bonds18

About 7-octadecylsulfanylphenanthrene-2-thiol

7-octadecylsulfanylphenanthrene-2-thiol (PubChem CID 167002416) has the molecular formula C32H46S2 and a molecular weight of 494.85 g/mol. Its IUPAC name is 7-octadecylsulfanylphenanthrene-2-thiol.

Molecular Properties

Compound Name7-octadecylsulfanylphenanthrene-2-thiol
PubChem CID167002416
Molecular FormulaC32H46S2
Molecular Weight494.85 g/mol
Exact Mass494.30
IUPAC Name7-octadecylsulfanylphenanthrene-2-thiol
SMILESCCCCCCCCCCCCCCCCCCSc1ccc2c(ccc3cc(S)ccc32)c1
InChIInChI=1S/C32H46S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-21-23-32-28(26-30)19-18-27-25-29(33)20-22-31(27)32/h18-23,25-26,33H,2-17,24H2,1H3
InChIKeyFITOEWYUTUMUKM-UHFFFAOYSA-N
XLogP11.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 511.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-octadecylsulfanylphenanthrene-2-thiol?
The IUPAC name of 7-octadecylsulfanylphenanthrene-2-thiol (CID 167002416) is 7-octadecylsulfanylphenanthrene-2-thiol.
What is the SMILES notation for 7-octadecylsulfanylphenanthrene-2-thiol?
The canonical SMILES for 7-octadecylsulfanylphenanthrene-2-thiol is CCCCCCCCCCCCCCCCCCSc1ccc2c(ccc3cc(S)ccc32)c1.
What is the InChIKey of 7-octadecylsulfanylphenanthrene-2-thiol?
The InChIKey is FITOEWYUTUMUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-34-30-21-23-32-28(26-30)19-18-27-25-29(33)20-22-31(27)32/h18-23,25-26,33H,2-17,24H2,1H3.
What are the key properties of 7-octadecylsulfanylphenanthrene-2-thiol?
7-octadecylsulfanylphenanthrene-2-thiol has a molecular weight of 494.85 g/mol, XLogP of 11.64, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octadecylsulfanylphenanthrene-2-thiol is sourced from PubChem (CID 167002416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).