1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol

C14H15ClF3NOS2 — CID 140709438

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol
SMILESCCCC(O)(Sc1cc(C(F)(F)F)ccc1Cl)C1=CCNS1
InChIInChI=1S/C14H15ClF3NOS2/c1-2-6-13(20,12-5-7-19-22-12)21-11-8-9(14(16,17)18)3-4-10(11)15/h3-5,8,19-20H,2,6-7H2,1H3
InChIKeyKCQMKECLANGOLC-UHFFFAOYSA-N
MW369.86 g/mol
LogP5.07
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol (PubChem CID 140709438) has the molecular formula C14H15ClF3NOS2 and a molecular weight of 369.86 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol
PubChem CID140709438
Molecular FormulaC14H15ClF3NOS2
Molecular Weight369.86 g/mol
Exact Mass369.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol
SMILESCCCC(O)(Sc1cc(C(F)(F)F)ccc1Cl)C1=CCNS1
InChIInChI=1S/C14H15ClF3NOS2/c1-2-6-13(20,12-5-7-19-22-12)21-11-8-9(14(16,17)18)3-4-10(11)15/h3-5,8,19-20H,2,6-7H2,1H3
InChIKeyKCQMKECLANGOLC-UHFFFAOYSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.86
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol with MolForge

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Related Compounds

1-[2-amino-4-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1,3-thiazol-5-yl]butan-1-ol
CID 140558293
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166433
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol (CID 140709438) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol is CCCC(O)(Sc1cc(C(F)(F)F)ccc1Cl)C1=CCNS1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol?
The InChIKey is KCQMKECLANGOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NOS2/c1-2-6-13(20,12-5-7-19-22-12)21-11-8-9(14(16,17)18)3-4-10(11)15/h3-5,8,19-20H,2,6-7H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol has a molecular weight of 369.86 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1-(2,3-dihydro-1,2-thiazol-5-yl)butan-1-ol is sourced from PubChem (CID 140709438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).