methylsulfanyl(pyren-1-ylsulfanyl)methanethione

C18H12S3 — CID 118247422

IUPACmethylsulfanyl(pyren-1-ylsulfanyl)methanethione
SMILESCSC(=S)Sc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H12S3/c1-20-18(19)21-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3
InChIKeyMZYIQLCFMCYUKT-UHFFFAOYSA-N
MW324.50 g/mol
LogP6.32
Rot. Bonds1

About methylsulfanyl(pyren-1-ylsulfanyl)methanethione

methylsulfanyl(pyren-1-ylsulfanyl)methanethione (PubChem CID 118247422) has the molecular formula C18H12S3 and a molecular weight of 324.50 g/mol. Its IUPAC name is methylsulfanyl(pyren-1-ylsulfanyl)methanethione.

Molecular Properties

Compound Namemethylsulfanyl(pyren-1-ylsulfanyl)methanethione
PubChem CID118247422
Molecular FormulaC18H12S3
Molecular Weight324.50 g/mol
Exact Mass324.01
IUPAC Namemethylsulfanyl(pyren-1-ylsulfanyl)methanethione
SMILESCSC(=S)Sc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H12S3/c1-20-18(19)21-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3
InChIKeyMZYIQLCFMCYUKT-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-pyren-1-ylthiohydroxylamine
CID 143295411
N-methyl-N-pyren-1-ylsulfanylmethanamine
CID 141336448
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
3-pyren-1-ylbutan-2-one
CID 129287617
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
1-pyren-1-ylpropan-1-amine
CID 57432894
ethene-1,1,2,2-tetracarbonitrile;pyrene
CID 15821675
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
pyrene;dihydrobromide
CID 172822251

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl(pyren-1-ylsulfanyl)methanethione?
The IUPAC name of methylsulfanyl(pyren-1-ylsulfanyl)methanethione (CID 118247422) is methylsulfanyl(pyren-1-ylsulfanyl)methanethione.
What is the SMILES notation for methylsulfanyl(pyren-1-ylsulfanyl)methanethione?
The canonical SMILES for methylsulfanyl(pyren-1-ylsulfanyl)methanethione is CSC(=S)Sc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of methylsulfanyl(pyren-1-ylsulfanyl)methanethione?
The InChIKey is MZYIQLCFMCYUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S3/c1-20-18(19)21-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3.
What are the key properties of methylsulfanyl(pyren-1-ylsulfanyl)methanethione?
methylsulfanyl(pyren-1-ylsulfanyl)methanethione has a molecular weight of 324.50 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl(pyren-1-ylsulfanyl)methanethione is sourced from PubChem (CID 118247422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).