7-methylchrysene-1-thiol

C19H14S — CID 143948531

IUPAC7-methylchrysene-1-thiol
SMILESCc1cccc2c1ccc1c3cccc(S)c3ccc21
InChIInChI=1S/C19H14S/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20)18(15)11-10-16(14)17/h2-11,20H,1H3
InChIKeyXJVGBGPAIKKIHN-UHFFFAOYSA-N
MW274.39 g/mol
LogP5.74
Rot. Bonds

About 7-methylchrysene-1-thiol

7-methylchrysene-1-thiol (PubChem CID 143948531) has the molecular formula C19H14S and a molecular weight of 274.39 g/mol. Its IUPAC name is 7-methylchrysene-1-thiol.

Molecular Properties

Compound Name7-methylchrysene-1-thiol
PubChem CID143948531
Molecular FormulaC19H14S
Molecular Weight274.39 g/mol
Exact Mass274.08
IUPAC Name7-methylchrysene-1-thiol
SMILESCc1cccc2c1ccc1c3cccc(S)c3ccc21
InChIInChI=1S/C19H14S/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20)18(15)11-10-16(14)17/h2-11,20H,1H3
InChIKeyXJVGBGPAIKKIHN-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethylnaphthalene
CID 162159355
1-methyl-7-(trifluoromethyl)chrysene
CID 58362219
methane;1-methylphenanthrene
CID 175001905
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
ethane;1,2,5-trimethylnaphthalene
CID 142394206
aluminum 2,3-dimethylbenzenethiol
CID 19021809
1,5-dimethyl-3-propan-2-ylnaphthalene
CID 102239796
2,9-dimethylpicene
CID 15509
1,6-dimethylphenanthrene;ethane
CID 144939314
2-methylbenzenethiol;pentahydrofluoride
CID 173133348
1,2-difluoro-5-methylnaphthalene
CID 54417712
CID 91446644
CID 91446644

Frequently Asked Questions

What is the IUPAC name of 7-methylchrysene-1-thiol?
The IUPAC name of 7-methylchrysene-1-thiol (CID 143948531) is 7-methylchrysene-1-thiol.
What is the SMILES notation for 7-methylchrysene-1-thiol?
The canonical SMILES for 7-methylchrysene-1-thiol is Cc1cccc2c1ccc1c3cccc(S)c3ccc21.
What is the InChIKey of 7-methylchrysene-1-thiol?
The InChIKey is XJVGBGPAIKKIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14S/c1-12-4-2-5-14-13(12)8-9-17-15-6-3-7-19(20)18(15)11-10-16(14)17/h2-11,20H,1H3.
What are the key properties of 7-methylchrysene-1-thiol?
7-methylchrysene-1-thiol has a molecular weight of 274.39 g/mol, XLogP of 5.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylchrysene-1-thiol is sourced from PubChem (CID 143948531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).