2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene

C44H40O4S2 — CID 159181286

IUPAC2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene
SMILESC1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)OCCO2
InChIInChI=1S/2C9H8O.2C9H8S.C8H8O2/c4*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8/h1-4,6-7H,5H2;1-6H,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4H,5-6H2
InChIKeyKMXRMRUQEMOYOA-UHFFFAOYSA-N
MW696.93 g/mol
LogP11.34
Rot. Bonds

About 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene

2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene (PubChem CID 159181286) has the molecular formula C44H40O4S2 and a molecular weight of 696.93 g/mol. Its IUPAC name is 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene.

Molecular Properties

Compound Name2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene
PubChem CID159181286
Molecular FormulaC44H40O4S2
Molecular Weight696.93 g/mol
Exact Mass696.24
IUPAC Name2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene
SMILESC1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)OCCO2
InChIInChI=1S/2C9H8O.2C9H8S.C8H8O2/c4*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8/h1-4,6-7H,5H2;1-6H,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4H,5-6H2
InChIKeyKMXRMRUQEMOYOA-UHFFFAOYSA-N
XLogP11.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-2H-thiochromene;1-methoxybutane;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 141905770
(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene
CID 11991636
2-[3,3-bis(phenylsulfanyl)propoxy]-1-methoxy-3-[(E)-prop-1-enyl]benzene
CID 100958719
(2S,3R)-2-phenyl-3-phenylsulfanyl-3,4-dihydro-2H-chromene
CID 132488171
(2S,3R)-2-(2-phenylethyl)-3-phenylsulfanyl-3,4-dihydro-2H-chromene
CID 134956062
15,18,25,28-Tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene
CID 134974360
(2S,4S)-2-naphthalen-1-ylsulfanyl-4-phenyl-3,4-dihydro-2H-chromene
CID 164681205
(2S,4S)-4-phenyl-2-phenylsulfanyl-3,4-dihydro-2H-chromene
CID 164681206
(2S,4S)-4-(4-phenylphenyl)-2-phenylsulfanyl-3,4-dihydro-2H-chromene
CID 168305624
6-[[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 2421908
6-Benzhydrylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 2538532
4-[Bis(phenylsulfanyl)methyl]-2-methoxy-1-phenylmethoxybenzene
CID 10670971

Frequently Asked Questions

What is the IUPAC name of 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene?
The IUPAC name of 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene (CID 159181286) is 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene.
What is the SMILES notation for 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene?
The canonical SMILES for 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene is C1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene?
The InChIKey is KMXRMRUQEMOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O.2C9H8S.C8H8O2/c4*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8/h1-4,6-7H,5H2;1-6H,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4H,5-6H2.
What are the key properties of 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene?
2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene has a molecular weight of 696.93 g/mol, XLogP of 11.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;4H-chromene;2,3-dihydro-1,4-benzodioxine;2H-thiochromene;4H-thiochromene is sourced from PubChem (CID 159181286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).