(2,3,5-trifluorophenyl)methanethiol

C7H5F3S — CID 118589493

IUPAC(2,3,5-trifluorophenyl)methanethiol
SMILESFc1cc(F)c(F)c(CS)c1
InChIInChI=1S/C7H5F3S/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3H2
InChIKeyNOLOJQNHUQFWKC-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.53
Rot. Bonds1

About (2,3,5-trifluorophenyl)methanethiol

(2,3,5-trifluorophenyl)methanethiol (PubChem CID 118589493) has the molecular formula C7H5F3S and a molecular weight of 178.18 g/mol. Its IUPAC name is (2,3,5-trifluorophenyl)methanethiol.

Molecular Properties

Compound Name(2,3,5-trifluorophenyl)methanethiol
PubChem CID118589493
Molecular FormulaC7H5F3S
Molecular Weight178.18 g/mol
Exact Mass178.01
IUPAC Name(2,3,5-trifluorophenyl)methanethiol
SMILESFc1cc(F)c(F)c(CS)c1
InChIInChI=1S/C7H5F3S/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3H2
InChIKeyNOLOJQNHUQFWKC-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,5-trifluoro-3-(nitrosomethyl)benzene
CID 91173927
[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol
CID 91600484
2-methyl-1-(2,3,5-trifluorophenyl)propan-2-amine
CID 117112050
ethane;1-(ethoxymethyl)-2,3,5-trifluorobenzene
CID 168922345
2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
CID 69099257
2-[(2,3,5-trifluorophenyl)methyl]piperidine
CID 117118174
2,3,5-trifluorophenol
CID 2733311
(5-fluoro-2-methoxyphenyl)methanethiol
CID 24688819
2-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 174865595
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
N,2,2-trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
[2-fluoro-4-(methylamino)phenyl]methanethiol
CID 176555737

Frequently Asked Questions

What is the IUPAC name of (2,3,5-trifluorophenyl)methanethiol?
The IUPAC name of (2,3,5-trifluorophenyl)methanethiol (CID 118589493) is (2,3,5-trifluorophenyl)methanethiol.
What is the SMILES notation for (2,3,5-trifluorophenyl)methanethiol?
The canonical SMILES for (2,3,5-trifluorophenyl)methanethiol is Fc1cc(F)c(F)c(CS)c1.
What is the InChIKey of (2,3,5-trifluorophenyl)methanethiol?
The InChIKey is NOLOJQNHUQFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3S/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2,11H,3H2.
What are the key properties of (2,3,5-trifluorophenyl)methanethiol?
(2,3,5-trifluorophenyl)methanethiol has a molecular weight of 178.18 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trifluorophenyl)methanethiol is sourced from PubChem (CID 118589493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).