(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

C20H22OS — CID 164890344

IUPAC(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H](Sc2ccc3ccccc3c2)C1
InChIInChI=1S/C20H22OS/c1-13(2)17-11-19(21)14(3)20(12-17)22-18-9-8-15-6-4-5-7-16(15)10-18/h4-10,14,17,20H,1,11-12H2,2-3H3/t14-,17-,20+/m0/s1
InChIKeyQQQXLGVYUNSCOX-GZRFBZBPSA-N
MW310.46 g/mol
LogP5.49
Rot. Bonds3

About (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one

(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 164890344) has the molecular formula C20H22OS and a molecular weight of 310.46 g/mol. Its IUPAC name is (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID164890344
Molecular FormulaC20H22OS
Molecular Weight310.46 g/mol
Exact Mass310.14
IUPAC Name(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@H](Sc2ccc3ccccc3c2)C1
InChIInChI=1S/C20H22OS/c1-13(2)17-11-19(21)14(3)20(12-17)22-18-9-8-15-6-4-5-7-16(15)10-18/h4-10,14,17,20H,1,11-12H2,2-3H3/t14-,17-,20+/m0/s1
InChIKeyQQQXLGVYUNSCOX-GZRFBZBPSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 164890344) is (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@H](C)[C@H](Sc2ccc3ccccc3c2)C1.
What is the InChIKey of (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is QQQXLGVYUNSCOX-GZRFBZBPSA-N. The full InChI is InChI=1S/C20H22OS/c1-13(2)17-11-19(21)14(3)20(12-17)22-18-9-8-15-6-4-5-7-16(15)10-18/h4-10,14,17,20H,1,11-12H2,2-3H3/t14-,17-,20+/m0/s1.
What are the key properties of (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 310.46 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-methyl-3-naphthalen-2-ylsulfanyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 164890344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).