N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide

C9H16F3NOS — CID 107031404

IUPACN,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCC(C)C(S)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(2)7(15)8(14)13(3)5-4-9(10,11)12/h6-7,15H,4-5H2,1-3H3
InChIKeyZGAQNTRXCUCMNM-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.35
Rot. Bonds4

About N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide

N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide (PubChem CID 107031404) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide
PubChem CID107031404
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCC(C)C(S)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-6(2)7(15)8(14)13(3)5-4-9(10,11)12/h6-7,15H,4-5H2,1-3H3
InChIKeyZGAQNTRXCUCMNM-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The IUPAC name of N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide (CID 107031404) is N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide.
What is the SMILES notation for N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The canonical SMILES for N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide is CC(C)C(S)C(=O)N(C)CCC(F)(F)F.
What is the InChIKey of N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
The InChIKey is ZGAQNTRXCUCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-6(2)7(15)8(14)13(3)5-4-9(10,11)12/h6-7,15H,4-5H2,1-3H3.
What are the key properties of N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide?
N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide has a molecular weight of 243.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide is sourced from PubChem (CID 107031404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).