(2,5-difluorophenyl)-(thian-2-yl)methanamine

C12H15F2NS — CID 80626352

IUPAC(2,5-difluorophenyl)-(thian-2-yl)methanamine
SMILESNC(c1cc(F)ccc1F)C1CCCCS1
InChIInChI=1S/C12H15F2NS/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6,15H2
InChIKeyUZGGCQQPHUAIOO-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.25
Rot. Bonds2

About (2,5-difluorophenyl)-(thian-2-yl)methanamine

(2,5-difluorophenyl)-(thian-2-yl)methanamine (PubChem CID 80626352) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is (2,5-difluorophenyl)-(thian-2-yl)methanamine.

Molecular Properties

Compound Name(2,5-difluorophenyl)-(thian-2-yl)methanamine
PubChem CID80626352
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name(2,5-difluorophenyl)-(thian-2-yl)methanamine
SMILESNC(c1cc(F)ccc1F)C1CCCCS1
InChIInChI=1S/C12H15F2NS/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6,15H2
InChIKeyUZGGCQQPHUAIOO-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-(thian-2-yl)methanamine?
The IUPAC name of (2,5-difluorophenyl)-(thian-2-yl)methanamine (CID 80626352) is (2,5-difluorophenyl)-(thian-2-yl)methanamine.
What is the SMILES notation for (2,5-difluorophenyl)-(thian-2-yl)methanamine?
The canonical SMILES for (2,5-difluorophenyl)-(thian-2-yl)methanamine is NC(c1cc(F)ccc1F)C1CCCCS1.
What is the InChIKey of (2,5-difluorophenyl)-(thian-2-yl)methanamine?
The InChIKey is UZGGCQQPHUAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6,15H2.
What are the key properties of (2,5-difluorophenyl)-(thian-2-yl)methanamine?
(2,5-difluorophenyl)-(thian-2-yl)methanamine has a molecular weight of 243.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-(thian-2-yl)methanamine is sourced from PubChem (CID 80626352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).