3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol

C15H24OS — CID 83935189

IUPAC3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
SMILESCCOc1ccc(CC(C)CS)cc1C(C)C
InChIInChI=1S/C15H24OS/c1-5-16-15-7-6-13(8-12(4)10-17)9-14(15)11(2)3/h6-7,9,11-12,17H,5,8,10H2,1-4H3
InChIKeyHMBBPRIUMWHHEZ-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.32
Rot. Bonds6

About 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol

3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol (PubChem CID 83935189) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
PubChem CID83935189
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol
SMILESCCOc1ccc(CC(C)CS)cc1C(C)C
InChIInChI=1S/C15H24OS/c1-5-16-15-7-6-13(8-12(4)10-17)9-14(15)11(2)3/h6-7,9,11-12,17H,5,8,10H2,1-4H3
InChIKeyHMBBPRIUMWHHEZ-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
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

3-(5-chloro-2-ethoxyphenyl)-2-methylpropane-1-thiol
CID 83933217
3-(3-chloro-4-methoxyphenyl)-2-methylpropane-1-thiol
CID 83928473
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropanethioamide
CID 83935239
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
3-(2-chloro-4,5-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943689
3-(5-chloro-2,4-diethoxyphenyl)-2-methylpropane-1-thiol
CID 83943394
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
2-[(3-chloro-4-ethoxyphenyl)methyl]butan-1-ol
CID 116930771
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol (CID 83935189) is 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol is CCOc1ccc(CC(C)CS)cc1C(C)C.
What is the InChIKey of 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol?
The InChIKey is HMBBPRIUMWHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-5-16-15-7-6-13(8-12(4)10-17)9-14(15)11(2)3/h6-7,9,11-12,17H,5,8,10H2,1-4H3.
What are the key properties of 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol?
3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol has a molecular weight of 252.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-propan-2-ylphenyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 83935189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).