3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol

C13H17F3OS — CID 83921271

IUPAC3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
SMILESCCCOc1ccc(C(F)(F)F)cc1CCCS
InChIInChI=1S/C13H17F3OS/c1-2-7-17-12-6-5-11(13(14,15)16)9-10(12)4-3-8-18/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyLYTHJKNWPNJXHM-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.36
Rot. Bonds6

About 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol

3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol (PubChem CID 83921271) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol.

Molecular Properties

Compound Name3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
PubChem CID83921271
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
SMILESCCCOc1ccc(C(F)(F)F)cc1CCCS
InChIInChI=1S/C13H17F3OS/c1-2-7-17-12-6-5-11(13(14,15)16)9-10(12)4-3-8-18/h5-6,9,18H,2-4,7-8H2,1H3
InChIKeyLYTHJKNWPNJXHM-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-propoxy-5-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 83921363
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
3-[5-[1,1-bis[4-propoxy-3,5-bis(3-sulfanylpropyl)phenyl]ethyl]-2-propoxy-3-(3-sulfanylpropyl)phenyl]propane-1-thiol
CID 118327247
1-phenyl-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methyl]hydrazine
CID 169386670
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
6-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylhexan-3-amine
CID 83921161
2-but-3-enyl-1-ethoxy-4-(trifluoromethyl)benzene
CID 83921215
N,N-dimethyl-3-(5-methyl-2-propoxyphenyl)propan-1-amine
CID 170866592
4-tert-butyl-2-[(Z)-pent-3-enyl]-1-propoxybenzene
CID 83935642
[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
CID 150144384
4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 83921247
4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 146602764

Frequently Asked Questions

What is the IUPAC name of 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol?
The IUPAC name of 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol (CID 83921271) is 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol.
What is the SMILES notation for 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol?
The canonical SMILES for 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol is CCCOc1ccc(C(F)(F)F)cc1CCCS.
What is the InChIKey of 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol?
The InChIKey is LYTHJKNWPNJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-2-7-17-12-6-5-11(13(14,15)16)9-10(12)4-3-8-18/h5-6,9,18H,2-4,7-8H2,1H3.
What are the key properties of 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol?
3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol has a molecular weight of 278.34 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol is sourced from PubChem (CID 83921271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).