(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one

C19H20OS — CID 763702

IUPAC(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
SMILESCc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyNMQIKCBARJZWSJ-RTBURBONSA-N
MW296.44 g/mol
LogP5.18
Rot. Bonds2

About (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one

(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one (PubChem CID 763702) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one.

Molecular Properties

Compound Name(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
PubChem CID763702
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
SMILESCc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1
InChIKeyNMQIKCBARJZWSJ-RTBURBONSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-6-phenylthian-4-one
CID 3691467
2-(4-methylphenyl)-5-phenylthiolane
CID 58161404
2,6-bis(3,4-dichlorophenyl)thian-4-one
CID 599109
2-(4-methylphenyl)thiirane
CID 12013872
2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
CID 154121584
3-(4-hydroxyphenyl)cyclopentan-1-one;3-(4-methylphenyl)cyclopentan-1-one
CID 167708371
5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride
CID 115027658
(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione
CID 72793224
(NE)-N-[5-(4-methylphenyl)dithiolan-3-ylidene]hydroxylamine
CID 89301386
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
4-(4-methylphenyl)sulfanylcyclohexan-1-one
CID 10331073
(2R)-2-(4-methylphenyl)cyclohexan-1-one
CID 11030573

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one?
The IUPAC name of (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one (CID 763702) is (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one.
What is the SMILES notation for (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one?
The canonical SMILES for (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one is Cc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)S2)cc1.
What is the InChIKey of (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one?
The InChIKey is NMQIKCBARJZWSJ-RTBURBONSA-N. The full InChI is InChI=1S/C19H20OS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19(21-18)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one?
(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one has a molecular weight of 296.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-bis(4-methylphenyl)thian-4-one is sourced from PubChem (CID 763702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).