1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride

C13H17ClF3NO2S — CID 131637578

IUPAC1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12;/h1-4H,5-9,17H2;1H
InChIKeyZZAONXDNIBUJRO-UHFFFAOYSA-N
MW343.80 g/mol
LogP2.58
Rot. Bonds2

About 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride

1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride (PubChem CID 131637578) has the molecular formula C13H17ClF3NO2S and a molecular weight of 343.80 g/mol. Its IUPAC name is 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride.

Molecular Properties

Compound Name1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride
PubChem CID131637578
Molecular FormulaC13H17ClF3NO2S
Molecular Weight343.80 g/mol
Exact Mass343.06
IUPAC Name1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12;/h1-4H,5-9,17H2;1H
InChIKeyZZAONXDNIBUJRO-UHFFFAOYSA-N
XLogP2.58
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride?
The IUPAC name of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride (CID 131637578) is 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride.
What is the SMILES notation for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride?
The canonical SMILES for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride is Cl.NC1(Cc2ccccc2C(F)(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride?
The InChIKey is ZZAONXDNIBUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S.ClH/c14-13(15,16)11-4-2-1-3-10(11)9-12(17)5-7-20(18,19)8-6-12;/h1-4H,5-9,17H2;1H.
What are the key properties of 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride?
1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride has a molecular weight of 343.80 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-[[2-(trifluoromethyl)phenyl]methyl]thian-4-amine;hydrochloride is sourced from PubChem (CID 131637578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).