2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one

C20H20O2S2 — CID 118917693

IUPAC2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1S2
InChIInChI=1S/C20H20O2S2/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3
InChIKeyLHXPNRKGRRSWBH-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.98
Rot. Bonds4

About 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one

2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one (PubChem CID 118917693) has the molecular formula C20H20O2S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
PubChem CID118917693
Molecular FormulaC20H20O2S2
Molecular Weight356.51 g/mol
Exact Mass356.09
IUPAC Name2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1S2
InChIInChI=1S/C20H20O2S2/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3
InChIKeyLHXPNRKGRRSWBH-UHFFFAOYSA-N
XLogP5.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
CID 118917694
2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one
CID 146602714
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
1-[3-chloro-4-(hydroxymethyl)phenyl]-2-methylpropan-1-one
CID 58357330
(8-benzoylthianthren-2-yl)-phenylmethanone
CID 19906753
1-(3-amino-4-hydroxyphenyl)-2-methylpropan-1-one
CID 82064058
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
1-(6-bromonaphthalen-2-yl)-2-methylpropan-1-one
CID 114962080
2,2-dimethyl-1-[6-(2-methylpropanoyl)naphthalen-2-yl]propan-1-one
CID 144517477
CID 162253239
CID 162253239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one (CID 118917693) is 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one is CC(C)C(=O)c1ccc2c(c1)Sc1cc(C(=O)C(C)C)ccc1S2.
What is the InChIKey of 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one?
The InChIKey is LHXPNRKGRRSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S2/c1-11(2)19(21)13-5-7-15-17(9-13)24-18-10-14(20(22)12(3)4)6-8-16(18)23-15/h5-12H,1-4H3.
What are the key properties of 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one?
2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one has a molecular weight of 356.51 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one is sourced from PubChem (CID 118917693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).