ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

C26H36FNO3S — CID 142380276

IUPACethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC.CC(C)CN(Sc1ccc2c(c1)C(O)CC(C1CCOCC1)O2)c1ccccc1F
InChIInChI=1S/C24H30FNO3S.C2H6/c1-16(2)15-26(21-6-4-3-5-20(21)25)30-18-7-8-23-19(13-18)22(27)14-24(29-23)17-9-11-28-12-10-17;1-2/h3-8,13,16-17,22,24,27H,9-12,14-15H2,1-2H3;1-2H3
InChIKeyWLQZWAZBYUSHCB-UHFFFAOYSA-N
MW461.64 g/mol
LogP6.63
Rot. Bonds6

About ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol

ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 142380276) has the molecular formula C26H36FNO3S and a molecular weight of 461.64 g/mol. Its IUPAC name is ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Nameethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID142380276
Molecular FormulaC26H36FNO3S
Molecular Weight461.64 g/mol
Exact Mass461.24
IUPAC Nameethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCC.CC(C)CN(Sc1ccc2c(c1)C(O)CC(C1CCOCC1)O2)c1ccccc1F
InChIInChI=1S/C24H30FNO3S.C2H6/c1-16(2)15-26(21-6-4-3-5-20(21)25)30-18-7-8-23-19(13-18)22(27)14-24(29-23)17-9-11-28-12-10-17;1-2/h3-8,13,16-17,22,24,27H,9-12,14-15H2,1-2H3;1-2H3
InChIKeyWLQZWAZBYUSHCB-UHFFFAOYSA-N
XLogP6.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 142380276) is ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is CC.CC(C)CN(Sc1ccc2c(c1)C(O)CC(C1CCOCC1)O2)c1ccccc1F.
What is the InChIKey of ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is WLQZWAZBYUSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S.C2H6/c1-16(2)15-26(21-6-4-3-5-20(21)25)30-18-7-8-23-19(13-18)22(27)14-24(29-23)17-9-11-28-12-10-17;1-2/h3-8,13,16-17,22,24,27H,9-12,14-15H2,1-2H3;1-2H3.
What are the key properties of ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol?
ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 461.64 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[2-fluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 142380276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).