8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one

C23H27NO2S — CID 170420560

IUPAC8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)NSC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H27NO2S/c1-14-12-18(16(3)24-27-23(4,5)6)22-19(13-14)20(25)15(2)21(26-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3
InChIKeyWYZHGOVZKHDKRB-UHFFFAOYSA-N
MW381.54 g/mol
LogP6.17
Rot. Bonds4

About 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one

8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (PubChem CID 170420560) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
PubChem CID170420560
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
SMILESCc1cc(C(C)NSC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H27NO2S/c1-14-12-18(16(3)24-27-23(4,5)6)22-19(13-14)20(25)15(2)21(26-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3
InChIKeyWYZHGOVZKHDKRB-UHFFFAOYSA-N
XLogP6.17
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170671122
3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
CID 174170707
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405

Frequently Asked Questions

What is the IUPAC name of 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The IUPAC name of 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one (CID 170420560) is 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is Cc1cc(C(C)NSC(C)(C)C)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
The InChIKey is WYZHGOVZKHDKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-14-12-18(16(3)24-27-23(4,5)6)22-19(13-14)20(25)15(2)21(26-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3.
What are the key properties of 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one?
8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one has a molecular weight of 381.54 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one is sourced from PubChem (CID 170420560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).