ethane;thianthrene

C16H20S2 — CID 91110524

IUPACethane;thianthrene
SMILESCC.CC.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8S2.2C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-2/h1-8H;2*1-2H3
InChIKeySOMGZYDZEIPNGC-UHFFFAOYSA-N
MW276.47 g/mol
LogP6.35
Rot. Bonds

About ethane;thianthrene

ethane;thianthrene (PubChem CID 91110524) has the molecular formula C16H20S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is ethane;thianthrene.

Molecular Properties

Compound Nameethane;thianthrene
PubChem CID91110524
Molecular FormulaC16H20S2
Molecular Weight276.47 g/mol
Exact Mass276.10
IUPAC Nameethane;thianthrene
SMILESCC.CC.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8S2.2C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-2/h1-8H;2*1-2H3
InChIKeySOMGZYDZEIPNGC-UHFFFAOYSA-N
XLogP6.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;thianthrene?
The IUPAC name of ethane;thianthrene (CID 91110524) is ethane;thianthrene.
What is the SMILES notation for ethane;thianthrene?
The canonical SMILES for ethane;thianthrene is CC.CC.c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of ethane;thianthrene?
The InChIKey is SOMGZYDZEIPNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S2.2C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-2/h1-8H;2*1-2H3.
What are the key properties of ethane;thianthrene?
ethane;thianthrene has a molecular weight of 276.47 g/mol, XLogP of 6.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;thianthrene is sourced from PubChem (CID 91110524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).