5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol

C14H21BrOS — CID 107727257

IUPAC5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
SMILESCc1cc(OCCC(C)CCS)cc(C)c1Br
InChIInChI=1S/C14H21BrOS/c1-10(5-7-17)4-6-16-13-8-11(2)14(15)12(3)9-13/h8-10,17H,4-7H2,1-3H3
InChIKeyUYOOTMWXYXZBPI-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.79
Rot. Bonds6

About 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol

5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol (PubChem CID 107727257) has the molecular formula C14H21BrOS and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
PubChem CID107727257
Molecular FormulaC14H21BrOS
Molecular Weight317.29 g/mol
Exact Mass316.05
IUPAC Name5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
SMILESCc1cc(OCCC(C)CCS)cc(C)c1Br
InChIInChI=1S/C14H21BrOS/c1-10(5-7-17)4-6-16-13-8-11(2)14(15)12(3)9-13/h8-10,17H,4-7H2,1-3H3
InChIKeyUYOOTMWXYXZBPI-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
CID 129387597
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
2-bromo-5-[(2R)-3-methoxy-2-methylpropoxy]-1,3-dimethylbenzene
CID 90065369
3-methoxy-5-(3-methyl-5-sulfanylpentoxy)benzonitrile
CID 103568381
2-(4-bromo-3,5-dimethylphenoxy)acetonitrile
CID 22688454
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
4-(4-chloro-3,5-dimethylphenoxy)-N,2-dimethylbutan-1-amine
CID 112509062
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol?
The IUPAC name of 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol (CID 107727257) is 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol?
The canonical SMILES for 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol is Cc1cc(OCCC(C)CCS)cc(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol?
The InChIKey is UYOOTMWXYXZBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrOS/c1-10(5-7-17)4-6-16-13-8-11(2)14(15)12(3)9-13/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol?
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol has a molecular weight of 317.29 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol is sourced from PubChem (CID 107727257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).