4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine

C10H18F3NS — CID 79947873

IUPAC4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESCC1(C)CCSCC1NCCC(F)(F)F
InChIInChI=1S/C10H18F3NS/c1-9(2)4-6-15-7-8(9)14-5-3-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyRQYBSYQPZCVBEP-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.06
Rot. Bonds3

About 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine

4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine (PubChem CID 79947873) has the molecular formula C10H18F3NS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine
PubChem CID79947873
Molecular FormulaC10H18F3NS
Molecular Weight241.32 g/mol
Exact Mass241.11
IUPAC Name4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine
SMILESCC1(C)CCSCC1NCCC(F)(F)F
InChIInChI=1S/C10H18F3NS/c1-9(2)4-6-15-7-8(9)14-5-3-10(11,12)13/h8,14H,3-7H2,1-2H3
InChIKeyRQYBSYQPZCVBEP-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine (CID 79947873) is 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine is CC1(C)CCSCC1NCCC(F)(F)F.
What is the InChIKey of 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
The InChIKey is RQYBSYQPZCVBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NS/c1-9(2)4-6-15-7-8(9)14-5-3-10(11,12)13/h8,14H,3-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine?
4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine has a molecular weight of 241.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3,3,3-trifluoropropyl)thian-3-amine is sourced from PubChem (CID 79947873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).