6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene

C16H18ClF3O2S — CID 141097974

IUPAC6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)CC(C)C)cc2O1
InChIInChI=1S/C16H18ClF3O2S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)22-15)23(21)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNZSYZWFCSJDCKP-UHFFFAOYSA-N
MW366.83 g/mol
LogP5.22
Rot. Bonds4

About 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene

6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene (PubChem CID 141097974) has the molecular formula C16H18ClF3O2S and a molecular weight of 366.83 g/mol. Its IUPAC name is 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene.

Molecular Properties

Compound Name6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene
PubChem CID141097974
Molecular FormulaC16H18ClF3O2S
Molecular Weight366.83 g/mol
Exact Mass366.07
IUPAC Name6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)CC(C)C)cc2O1
InChIInChI=1S/C16H18ClF3O2S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)22-15)23(21)9-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNZSYZWFCSJDCKP-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene?
The IUPAC name of 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene (CID 141097974) is 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene.
What is the SMILES notation for 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene?
The canonical SMILES for 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene is CCC1(C(F)(F)F)C=Cc2cc(Cl)c(S(=O)CC(C)C)cc2O1.
What is the InChIKey of 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene?
The InChIKey is NZSYZWFCSJDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3O2S/c1-4-15(16(18,19)20)6-5-11-7-12(17)14(8-13(11)22-15)23(21)9-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene?
6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene has a molecular weight of 366.83 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-7-(2-methylpropylsulfinyl)-2-(trifluoromethyl)chromene is sourced from PubChem (CID 141097974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).