1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol

C47H46OS2 — CID 123206772

IUPAC1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol
SMILESCCCCCCCCOc1cccc2c1ccc1c3cccc(C)c3ccc21.CSc1cccc2c1ccc1c3cccc(CS)c3ccc21
InChIInChI=1S/C27H30O.C20H16S2/c1-3-4-5-6-7-8-19-28-27-14-10-13-23-25-16-15-21-20(2)11-9-12-22(21)24(25)17-18-26(23)27;1-22-20-7-3-6-16-18-9-8-14-13(12-21)4-2-5-15(14)17(18)10-11-19(16)20/h9-18H,3-8,19H2,1-2H3;2-11,21H,12H2,1H3
InChIKeySNHJYFATJXJUOA-UHFFFAOYSA-N
MW691.02 g/mol
LogP14.49
Rot. Bonds10

About 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol

1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol (PubChem CID 123206772) has the molecular formula C47H46OS2 and a molecular weight of 691.02 g/mol. Its IUPAC name is 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol.

Molecular Properties

Compound Name1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol
PubChem CID123206772
Molecular FormulaC47H46OS2
Molecular Weight691.02 g/mol
Exact Mass690.30
IUPAC Name1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol
SMILESCCCCCCCCOc1cccc2c1ccc1c3cccc(C)c3ccc21.CSc1cccc2c1ccc1c3cccc(CS)c3ccc21
InChIInChI=1S/C27H30O.C20H16S2/c1-3-4-5-6-7-8-19-28-27-14-10-13-23-25-16-15-21-20(2)11-9-12-22(21)24(25)17-18-26(23)27;1-22-20-7-3-6-16-18-9-8-14-13(12-21)4-2-5-15(14)17(18)10-11-19(16)20/h9-18H,3-8,19H2,1-2H3;2-11,21H,12H2,1H3
InChIKeySNHJYFATJXJUOA-UHFFFAOYSA-N
XLogP14.49
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.02
LogP ≤ 514.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decoxyphenanthrene
CID 140993229
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1,2,3-tridodecoxybenzene
CID 11308140
2-decoxy-1,3-dimethylbenzene
CID 83057478
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-methyl-2-pentadecoxybenzene
CID 154641785
1-[2-(2-hexoxyethoxy)ethoxy]-2-methylsulfanylbenzene
CID 58828233
5-pentoxynaphthalen-1-ol
CID 67823980
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
(2-decoxy-3-methylphenyl)methanamine
CID 115951875

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol?
The IUPAC name of 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol (CID 123206772) is 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol.
What is the SMILES notation for 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol?
The canonical SMILES for 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol is CCCCCCCCOc1cccc2c1ccc1c3cccc(C)c3ccc21.CSc1cccc2c1ccc1c3cccc(CS)c3ccc21.
What is the InChIKey of 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol?
The InChIKey is SNHJYFATJXJUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O.C20H16S2/c1-3-4-5-6-7-8-19-28-27-14-10-13-23-25-16-15-21-20(2)11-9-12-22(21)24(25)17-18-26(23)27;1-22-20-7-3-6-16-18-9-8-14-13(12-21)4-2-5-15(14)17(18)10-11-19(16)20/h9-18H,3-8,19H2,1-2H3;2-11,21H,12H2,1H3.
What are the key properties of 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol?
1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol has a molecular weight of 691.02 g/mol, XLogP of 14.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-octoxychrysene;(7-methylsulfanylchrysen-1-yl)methanethiol is sourced from PubChem (CID 123206772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).