6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

C12H14ClF2NS — CID 102868727

IUPAC6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)C(F)F
InChIInChI=1S/C12H14ClF2NS/c1-7(12(14)15)16-10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6-7,10,12,16H,4-5H2,1H3
InChIKeyAKXUKFSDPIKRBA-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.12
Rot. Bonds3

About 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 102868727) has the molecular formula C12H14ClF2NS and a molecular weight of 277.77 g/mol. Its IUPAC name is 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID102868727
Molecular FormulaC12H14ClF2NS
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccc(Cl)cc21)C(F)F
InChIInChI=1S/C12H14ClF2NS/c1-7(12(14)15)16-10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6-7,10,12,16H,4-5H2,1H3
InChIKeyAKXUKFSDPIKRBA-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 102868727) is 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccc(Cl)cc21)C(F)F.
What is the InChIKey of 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AKXUKFSDPIKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NS/c1-7(12(14)15)16-10-4-5-17-11-3-2-8(13)6-9(10)11/h2-3,6-7,10,12,16H,4-5H2,1H3.
What are the key properties of 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.77 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-difluoropropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 102868727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).