3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol

C15H24OS — CID 107669469

IUPAC3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
SMILESCCC(C)c1ccc(OCC(C)(C)CS)cc1
InChIInChI=1S/C15H24OS/c1-5-12(2)13-6-8-14(9-7-13)16-10-15(3,4)11-17/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyYNOQFUKFLDKTSD-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.53
Rot. Bonds6

About 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol

3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol (PubChem CID 107669469) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
PubChem CID107669469
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
SMILESCCC(C)c1ccc(OCC(C)(C)CS)cc1
InChIInChI=1S/C15H24OS/c1-5-12(2)13-6-8-14(9-7-13)16-10-15(3,4)11-17/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyYNOQFUKFLDKTSD-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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'}

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Related Compounds

1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
CID 107669472
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-butan-2-yl-4-(2-ethoxypropan-2-yloxy)benzene
CID 21053289
3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
ethyl 3-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)propanoate
CID 107667946
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
3-(4-butan-2-ylphenoxy)-2-phenylpropane-1-thiol
CID 107669466
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol?
The IUPAC name of 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol (CID 107669469) is 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol is CCC(C)c1ccc(OCC(C)(C)CS)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol?
The InChIKey is YNOQFUKFLDKTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-5-12(2)13-6-8-14(9-7-13)16-10-15(3,4)11-17/h6-9,12,17H,5,10-11H2,1-4H3.
What are the key properties of 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol?
3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol has a molecular weight of 252.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol is sourced from PubChem (CID 107669469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).