7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H13ClF3O3S- — CID 58934644

IUPAC7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyHLDBYUBSQAVQJU-UHFFFAOYSA-M
MW365.78 g/mol
LogP3.69
Rot. Bonds4

About 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934644) has the molecular formula C15H13ClF3O3S- and a molecular weight of 365.78 g/mol. Its IUPAC name is 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934644
Molecular FormulaC15H13ClF3O3S-
Molecular Weight365.78 g/mol
Exact Mass365.02
IUPAC Name7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2
InChIInChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyHLDBYUBSQAVQJU-UHFFFAOYSA-M
XLogP3.69
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934644) is 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCC(C)Sc1cc2c(cc1Cl)C=C(C(=O)[O-])C(C(F)(F)F)O2.
What is the InChIKey of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is HLDBYUBSQAVQJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClF3O3S/c1-3-7(2)23-12-6-11-8(5-10(12)16)4-9(14(20)21)13(22-11)15(17,18)19/h4-7,13H,3H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 365.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-ylsulfanyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).