1H-pyrrole;thianthrene

C16H13NS2 — CID 175267663

IUPAC1H-pyrrole;thianthrene
SMILESc1cc[nH]c1.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8S2.C4H5N/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-5-3-1/h1-8H;1-5H
InChIKeyVHLMLRJSPDOWSL-UHFFFAOYSA-N
MW283.42 g/mol
LogP5.32
Rot. Bonds

About 1H-pyrrole;thianthrene

1H-pyrrole;thianthrene (PubChem CID 175267663) has the molecular formula C16H13NS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1H-pyrrole;thianthrene.

Molecular Properties

Compound Name1H-pyrrole;thianthrene
PubChem CID175267663
Molecular FormulaC16H13NS2
Molecular Weight283.42 g/mol
Exact Mass283.05
IUPAC Name1H-pyrrole;thianthrene
SMILESc1cc[nH]c1.c1ccc2c(c1)Sc1ccccc1S2
InChIInChI=1S/C12H8S2.C4H5N/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-5-3-1/h1-8H;1-5H
InChIKeyVHLMLRJSPDOWSL-UHFFFAOYSA-N
XLogP5.32
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;thianthrene?
The IUPAC name of 1H-pyrrole;thianthrene (CID 175267663) is 1H-pyrrole;thianthrene.
What is the SMILES notation for 1H-pyrrole;thianthrene?
The canonical SMILES for 1H-pyrrole;thianthrene is c1cc[nH]c1.c1ccc2c(c1)Sc1ccccc1S2.
What is the InChIKey of 1H-pyrrole;thianthrene?
The InChIKey is VHLMLRJSPDOWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S2.C4H5N/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-2-4-5-3-1/h1-8H;1-5H.
What are the key properties of 1H-pyrrole;thianthrene?
1H-pyrrole;thianthrene has a molecular weight of 283.42 g/mol, XLogP of 5.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;thianthrene is sourced from PubChem (CID 175267663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).