6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane

C40H50OS — CID 142306887

IUPAC6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane
SMILESCC.CC(C)C1CCOc2ccc(Cc3ccccc3)cc21.CC(C)C1CCSc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C19H22O.C19H22S.C2H6/c2*1-14(2)17-10-11-20-19-9-8-16(13-18(17)19)12-15-6-4-3-5-7-15;1-2/h2*3-9,13-14,17H,10-12H2,1-2H3;1-2H3
InChIKeyGWEVXBXNGOQHLX-UHFFFAOYSA-N
MW578.91 g/mol
LogP11.34
Rot. Bonds6

About 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane

6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane (PubChem CID 142306887) has the molecular formula C40H50OS and a molecular weight of 578.91 g/mol. Its IUPAC name is 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane.

Molecular Properties

Compound Name6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane
PubChem CID142306887
Molecular FormulaC40H50OS
Molecular Weight578.91 g/mol
Exact Mass578.36
IUPAC Name6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane
SMILESCC.CC(C)C1CCOc2ccc(Cc3ccccc3)cc21.CC(C)C1CCSc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C19H22O.C19H22S.C2H6/c2*1-14(2)17-10-11-20-19-9-8-16(13-18(17)19)12-15-6-4-3-5-7-15;1-2/h2*3-9,13-14,17H,10-12H2,1-2H3;1-2H3
InChIKeyGWEVXBXNGOQHLX-UHFFFAOYSA-N
XLogP11.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane with MolForge

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Related Compounds

7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273339
7-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273161
(4R)-6-methyl-4-propan-2-yl-3,4-dihydro-2H-chromene
CID 167327532
7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273514
6-methoxy-4-propan-2-yl-3,4-dihydro-2H-chromene
CID 155736305
6-benzyl-8-methyl-4-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 142306810
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
5-benzyl-2-methyl-2,3-dihydro-1-benzofuran
CID 173314899
6-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-4-ol
CID 67687802
1,4-dibenzylbenzene;ethane
CID 91406396
(1S,9S,17S)-4,12,20-tribenzyl-8,16,24-trioxa-25-azahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,10(15),11,13,18(23),19,21-nonaene
CID 100897530
1-(6-chloro-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 83909719

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane?
The IUPAC name of 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane (CID 142306887) is 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane.
What is the SMILES notation for 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane?
The canonical SMILES for 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane is CC.CC(C)C1CCOc2ccc(Cc3ccccc3)cc21.CC(C)C1CCSc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane?
The InChIKey is GWEVXBXNGOQHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O.C19H22S.C2H6/c2*1-14(2)17-10-11-20-19-9-8-16(13-18(17)19)12-15-6-4-3-5-7-15;1-2/h2*3-9,13-14,17H,10-12H2,1-2H3;1-2H3.
What are the key properties of 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane?
6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane has a molecular weight of 578.91 g/mol, XLogP of 11.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-propan-2-yl-3,4-dihydro-2H-chromene;6-benzyl-4-propan-2-yl-3,4-dihydro-2H-thiochromene;ethane is sourced from PubChem (CID 142306887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).