4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol

C16H16F3NS2 — CID 171976740

IUPAC4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
SMILESCN(C)Cc1ccccc1Sc1ccc(S)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NS2/c1-20(2)10-11-5-3-4-6-14(11)22-15-8-7-12(21)9-13(15)16(17,18)19/h3-9,21H,10H2,1-2H3
InChIKeyVOXFFFJBOLEVIR-UHFFFAOYSA-N
MW343.44 g/mol
LogP5.21
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol

4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol (PubChem CID 171976740) has the molecular formula C16H16F3NS2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
PubChem CID171976740
Molecular FormulaC16H16F3NS2
Molecular Weight343.44 g/mol
Exact Mass343.07
IUPAC Name4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
SMILESCN(C)Cc1ccccc1Sc1ccc(S)cc1C(F)(F)F
InChIInChI=1S/C16H16F3NS2/c1-20(2)10-11-5-3-4-6-14(11)22-15-8-7-12(21)9-13(15)16(17,18)19/h3-9,21H,10H2,1-2H3
InChIKeyVOXFFFJBOLEVIR-UHFFFAOYSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
CID 11483535
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
1-[2-(1H-indol-3-ylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 11818392
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
CID 23572143
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;potassiopotassium
CID 159573255
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
CID 20817904
4-methyl-3-(trifluoromethyl)benzenethiol
CID 89041692

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol (CID 171976740) is 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol is CN(C)Cc1ccccc1Sc1ccc(S)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol?
The InChIKey is VOXFFFJBOLEVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS2/c1-20(2)10-11-5-3-4-6-14(11)22-15-8-7-12(21)9-13(15)16(17,18)19/h3-9,21H,10H2,1-2H3.
What are the key properties of 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol?
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol has a molecular weight of 343.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 171976740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).