4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol

C17H20FNOS2 — CID 111436631

IUPAC4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(-c3ccc(F)cc3)s2)CCSCC1
InChIInChI=1S/C17H20FNOS2/c18-14-3-1-13(2-4-14)16-6-5-15(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2
InChIKeyBKHQGJRCBZNHOP-UHFFFAOYSA-N
MW337.48 g/mol
LogP3.90
Rot. Bonds5

About 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol

4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol (PubChem CID 111436631) has the molecular formula C17H20FNOS2 and a molecular weight of 337.48 g/mol. Its IUPAC name is 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol
PubChem CID111436631
Molecular FormulaC17H20FNOS2
Molecular Weight337.48 g/mol
Exact Mass337.10
IUPAC Name4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(-c3ccc(F)cc3)s2)CCSCC1
InChIInChI=1S/C17H20FNOS2/c18-14-3-1-13(2-4-14)16-6-5-15(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2
InChIKeyBKHQGJRCBZNHOP-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol (CID 111436631) is 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol is OC1(CNCc2ccc(-c3ccc(F)cc3)s2)CCSCC1.
What is the InChIKey of 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol?
The InChIKey is BKHQGJRCBZNHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS2/c18-14-3-1-13(2-4-14)16-6-5-15(22-16)11-19-12-17(20)7-9-21-10-8-17/h1-6,19-20H,7-12H2.
What are the key properties of 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol?
4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol has a molecular weight of 337.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).