2,7-di(propan-2-yl)thianthrene

C18H20S2 — CID 11850346

IUPAC2,7-di(propan-2-yl)thianthrene
SMILESCC(C)c1ccc2c(c1)Sc1ccc(C(C)C)cc1S2
InChIInChI=1S/C18H20S2/c1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15/h5-12H,1-4H3
InChIKeyJACHRLMJYMMTRP-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.55
Rot. Bonds2

About 2,7-di(propan-2-yl)thianthrene

2,7-di(propan-2-yl)thianthrene (PubChem CID 11850346) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2,7-di(propan-2-yl)thianthrene.

Molecular Properties

Compound Name2,7-di(propan-2-yl)thianthrene
PubChem CID11850346
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name2,7-di(propan-2-yl)thianthrene
SMILESCC(C)c1ccc2c(c1)Sc1ccc(C(C)C)cc1S2
InChIInChI=1S/C18H20S2/c1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15/h5-12H,1-4H3
InChIKeyJACHRLMJYMMTRP-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mesulfen
CID 667491
4,4'-Bis(ethylthio)biphenyl
CID 4026825
4-tert-Butyldiphenyl sulfide
CID 11413822
2,8-Dimethylthianthrene
CID 67272
1,2-Dimethylthianthrene
CID 3015465
(4-Cyclohexylphenyl)diphenylsulfonium
CID 21863739
Methylthianthrene
CID 10489662
1,1'-Sulfanediylbis(4-tert-butylbenzene)
CID 13345178
3-Methylbenzo[b]thianthrene
CID 85957307
1-(Fluoromethyl)thianthrene
CID 177853400
1-(1-Methylethyl)-4-(phenylthio)benzene
CID 10656989
9-methyl-9H-thioxanthene
CID 12215683

Frequently Asked Questions

What is the IUPAC name of 2,7-di(propan-2-yl)thianthrene?
The IUPAC name of 2,7-di(propan-2-yl)thianthrene (CID 11850346) is 2,7-di(propan-2-yl)thianthrene.
What is the SMILES notation for 2,7-di(propan-2-yl)thianthrene?
The canonical SMILES for 2,7-di(propan-2-yl)thianthrene is CC(C)c1ccc2c(c1)Sc1ccc(C(C)C)cc1S2.
What is the InChIKey of 2,7-di(propan-2-yl)thianthrene?
The InChIKey is JACHRLMJYMMTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S2/c1-11(2)13-5-7-15-17(9-13)19-16-8-6-14(12(3)4)10-18(16)20-15/h5-12H,1-4H3.
What are the key properties of 2,7-di(propan-2-yl)thianthrene?
2,7-di(propan-2-yl)thianthrene has a molecular weight of 300.49 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(propan-2-yl)thianthrene is sourced from PubChem (CID 11850346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).