[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C25H31NO3S — CID 139645257

IUPAC[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1c(C)cccc1C)O2
InChIInChI=1S/C25H31NO3S/c1-14-9-8-10-15(2)22(14)26-21(30)13-25(7)12-11-20-18(5)23(28-19(6)27)16(3)17(4)24(20)29-25/h8-10H,11-13H2,1-7H3,(H,26,30)
InChIKeyLIOTYSPWIFPZSX-UHFFFAOYSA-N
MW425.59 g/mol
LogP6.07
Rot. Bonds4

About [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139645257) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID139645257
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Name[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1c(C)cccc1C)O2
InChIInChI=1S/C25H31NO3S/c1-14-9-8-10-15(2)22(14)26-21(30)13-25(7)12-11-20-18(5)23(28-19(6)27)16(3)17(4)24(20)29-25/h8-10H,11-13H2,1-7H3,(H,26,30)
InChIKeyLIOTYSPWIFPZSX-UHFFFAOYSA-N
XLogP6.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate
CID 139645273
[2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139645266
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
CID 21432281
[2-(benzenesulfinylmethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 134872787
[2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 101470366
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881947
[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
CID 158463704
[2-[(3S)-3-ethyl-3,5,6-trimethylheptyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 118087548
methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
CID 139881907

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 139645257) is [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1c(C)cccc1C)O2.
What is the InChIKey of [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is LIOTYSPWIFPZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-14-9-8-10-15(2)22(14)26-21(30)13-25(7)12-11-20-18(5)23(28-19(6)27)16(3)17(4)24(20)29-25/h8-10H,11-13H2,1-7H3,(H,26,30).
What are the key properties of [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 425.59 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139645257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).