2-methylphenanthrene-9,10-dithiol

C15H12S2 — CID 171785822

IUPAC2-methylphenanthrene-9,10-dithiol
SMILESCc1ccc2c(c1)c(S)c(S)c1ccccc12
InChIInChI=1S/C15H12S2/c1-9-6-7-11-10-4-2-3-5-12(10)14(16)15(17)13(11)8-9/h2-8,16-17H,1H3
InChIKeyIQEJXXFJMRPVLV-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.88
Rot. Bonds

About 2-methylphenanthrene-9,10-dithiol

2-methylphenanthrene-9,10-dithiol (PubChem CID 171785822) has the molecular formula C15H12S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methylphenanthrene-9,10-dithiol.

Molecular Properties

Compound Name2-methylphenanthrene-9,10-dithiol
PubChem CID171785822
Molecular FormulaC15H12S2
Molecular Weight256.39 g/mol
Exact Mass256.04
IUPAC Name2-methylphenanthrene-9,10-dithiol
SMILESCc1ccc2c(c1)c(S)c(S)c1ccccc12
InChIInChI=1S/C15H12S2/c1-9-6-7-11-10-4-2-3-5-12(10)14(16)15(17)13(11)8-9/h2-8,16-17H,1H3
InChIKeyIQEJXXFJMRPVLV-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,7-dimethyltriphenylene
CID 23261750
ethane;2-methyltriphenylene
CID 91569125
2,9,10-trimethylphenanthrene
CID 11345039
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
7-methyltriphenylen-2-ol
CID 88884826
2-methyl-11-propyltriphenylene
CID 163874505
2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
2-(3,5-dimethylphenyl)-7-methyltriphenylene
CID 158973424
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
CID 20825162
1-bromo-6-methyltriphenylene
CID 151908557
2,4-dimethylnaphthalene-1-thiol
CID 130390720

Frequently Asked Questions

What is the IUPAC name of 2-methylphenanthrene-9,10-dithiol?
The IUPAC name of 2-methylphenanthrene-9,10-dithiol (CID 171785822) is 2-methylphenanthrene-9,10-dithiol.
What is the SMILES notation for 2-methylphenanthrene-9,10-dithiol?
The canonical SMILES for 2-methylphenanthrene-9,10-dithiol is Cc1ccc2c(c1)c(S)c(S)c1ccccc12.
What is the InChIKey of 2-methylphenanthrene-9,10-dithiol?
The InChIKey is IQEJXXFJMRPVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S2/c1-9-6-7-11-10-4-2-3-5-12(10)14(16)15(17)13(11)8-9/h2-8,16-17H,1H3.
What are the key properties of 2-methylphenanthrene-9,10-dithiol?
2-methylphenanthrene-9,10-dithiol has a molecular weight of 256.39 g/mol, XLogP of 4.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenanthrene-9,10-dithiol is sourced from PubChem (CID 171785822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).