[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine

C8H14F3NS — CID 84782840

IUPAC[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
SMILESNCC1CSCCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)3-6-1-2-13-5-7(6)4-12/h6-7H,1-5,12H2
InChIKeyDQSHRJUAVQHNAM-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.27
Rot. Bonds2

About [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine

[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine (PubChem CID 84782840) has the molecular formula C8H14F3NS and a molecular weight of 213.27 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
PubChem CID84782840
Molecular FormulaC8H14F3NS
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine
SMILESNCC1CSCCC1CC(F)(F)F
InChIInChI=1S/C8H14F3NS/c9-8(10,11)3-6-1-2-13-5-7(6)4-12/h6-7H,1-5,12H2
InChIKeyDQSHRJUAVQHNAM-UHFFFAOYSA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The IUPAC name of [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine (CID 84782840) is [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine is NCC1CSCCC1CC(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
The InChIKey is DQSHRJUAVQHNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NS/c9-8(10,11)3-6-1-2-13-5-7(6)4-12/h6-7H,1-5,12H2.
What are the key properties of [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine?
[4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine has a molecular weight of 213.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)thian-3-yl]methanamine is sourced from PubChem (CID 84782840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).