2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol

C15H24OS — CID 107669472

IUPAC2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
SMILESCCC(CS)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24OS/c1-4-12(3)14-6-8-15(9-7-14)16-10-13(5-2)11-17/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeyZXUCECQEFMZWHY-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.53
Rot. Bonds7

About 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol

2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol (PubChem CID 107669472) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
PubChem CID107669472
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
SMILESCCC(CS)COc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24OS/c1-4-12(3)14-6-8-15(9-7-14)16-10-13(5-2)11-17/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeyZXUCECQEFMZWHY-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4-butan-2-ylphenoxy)methyl]butane-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

3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
CID 107669466
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
CID 107669469
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
2-amino-3-(4-butan-2-ylphenoxy)propanamide
CID 107663516
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
CID 107667837
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-(4-butan-2-ylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107664435
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol (CID 107669472) is 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol is CCC(CS)COc1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol?
The InChIKey is ZXUCECQEFMZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-4-12(3)14-6-8-15(9-7-14)16-10-13(5-2)11-17/h6-9,12-13,17H,4-5,10-11H2,1-3H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol?
2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol has a molecular weight of 252.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol is sourced from PubChem (CID 107669472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).