[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol

C9H9F3S2 — CID 170066033

IUPAC[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
SMILESFC(F)(F)c1ccc(CSCS)cc1
InChIInChI=1S/C9H9F3S2/c10-9(11,12)8-3-1-7(2-4-8)5-14-6-13/h1-4,13H,5-6H2
InChIKeyAQVMZIFHSKHNHY-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.83
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol

[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol (PubChem CID 170066033) has the molecular formula C9H9F3S2 and a molecular weight of 238.30 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
PubChem CID170066033
Molecular FormulaC9H9F3S2
Molecular Weight238.30 g/mol
Exact Mass238.01
IUPAC Name[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
SMILESFC(F)(F)c1ccc(CSCS)cc1
InChIInChI=1S/C9H9F3S2/c10-9(11,12)8-3-1-7(2-4-8)5-14-6-13/h1-4,13H,5-6H2
InChIKeyAQVMZIFHSKHNHY-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
2-methyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-amine
CID 66224015
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
CID 101464132
bis[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 102517690
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]piperidine
CID 20613879
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol?
The IUPAC name of [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol (CID 170066033) is [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol is FC(F)(F)c1ccc(CSCS)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol?
The InChIKey is AQVMZIFHSKHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S2/c10-9(11,12)8-3-1-7(2-4-8)5-14-6-13/h1-4,13H,5-6H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol?
[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol has a molecular weight of 238.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol is sourced from PubChem (CID 170066033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).