1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

C16H17ClFNS2 — CID 81266372

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCSC2)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H17ClFNS2/c1-9-5-11(12(17)7-13(9)18)16(19-2)15-6-10-8-20-4-3-14(10)21-15/h5-7,16,19H,3-4,8H2,1-2H3
InChIKeyPIAJCYXLIVAQPW-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.95
Rot. Bonds3

About 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine

1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (PubChem CID 81266372) has the molecular formula C16H17ClFNS2 and a molecular weight of 341.90 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
PubChem CID81266372
Molecular FormulaC16H17ClFNS2
Molecular Weight341.90 g/mol
Exact Mass341.05
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
SMILESCNC(c1cc2c(s1)CCSC2)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H17ClFNS2/c1-9-5-11(12(17)7-13(9)18)16(19-2)15-6-10-8-20-4-3-14(10)21-15/h5-7,16,19H,3-4,8H2,1-2H3
InChIKeyPIAJCYXLIVAQPW-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine (CID 81266372) is 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is CNC(c1cc2c(s1)CCSC2)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
The InChIKey is PIAJCYXLIVAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS2/c1-9-5-11(12(17)7-13(9)18)16(19-2)15-6-10-8-20-4-3-14(10)21-15/h5-7,16,19H,3-4,8H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine?
1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine has a molecular weight of 341.90 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 81266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).