4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one

C16H20F2N2O3S — CID 54044671

IUPAC4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2CCNC(=O)C2)[C@H]1O
InChIInChI=1S/C16H20F2N2O3S/c1-16(2)14(22)13(20-6-5-19-12(21)8-20)10-7-9(24-15(17)18)3-4-11(10)23-16/h3-4,7,13-15,22H,5-6,8H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyLOSQYWDPWOGINV-UONOGXRCSA-N
MW358.41 g/mol
LogP2.01
Rot. Bonds3

About 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one

4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (PubChem CID 54044671) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
PubChem CID54044671
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2CCNC(=O)C2)[C@H]1O
InChIInChI=1S/C16H20F2N2O3S/c1-16(2)14(22)13(20-6-5-19-12(21)8-20)10-7-9(24-15(17)18)3-4-11(10)23-16/h3-4,7,13-15,22H,5-6,8H2,1-2H3,(H,19,21)/t13-,14+/m0/s1
InChIKeyLOSQYWDPWOGINV-UONOGXRCSA-N
XLogP2.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The IUPAC name of 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (CID 54044671) is 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The canonical SMILES for 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is CC1(C)Oc2ccc(SC(F)F)cc2[C@H](N2CCNC(=O)C2)[C@H]1O.
What is the InChIKey of 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The InChIKey is LOSQYWDPWOGINV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-16(2)14(22)13(20-6-5-19-12(21)8-20)10-7-9(24-15(17)18)3-4-11(10)23-16/h3-4,7,13-15,22H,5-6,8H2,1-2H3,(H,19,21)/t13-,14+/m0/s1.
What are the key properties of 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one has a molecular weight of 358.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-6-(difluoromethylsulfanyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is sourced from PubChem (CID 54044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).