3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol

C17H28OS — CID 83943023

IUPAC3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
SMILESCCOc1c(C(C)CCS)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28OS/c1-7-18-16-14(13(3)8-9-19)10-12(2)11-15(16)17(4,5)6/h10-11,13,19H,7-9H2,1-6H3
InChIKeyKTBXINOMWTXJKM-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.11
Rot. Bonds5

About 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol

3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol (PubChem CID 83943023) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
PubChem CID83943023
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
SMILESCCOc1c(C(C)CCS)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28OS/c1-7-18-16-14(13(3)8-9-19)10-12(2)11-15(16)17(4,5)6/h10-11,13,19H,7-9H2,1-6H3
InChIKeyKTBXINOMWTXJKM-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.11
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

5-(3-tert-butyl-2-ethoxy-5-methylphenyl)hexan-2-amine
CID 83943077
2-[2-(3-tert-butyl-2-ethoxy-5-methylphenyl)propyl]propane-1,3-diamine
CID 83943036
2-tert-butyl-4-methyl-6-[(2R)-pentan-2-yl]phenol
CID 90297655
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
6-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-methylhexan-3-one
CID 83943073
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-pentan-2-ylphenol;ethane
CID 142998907
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
(2,6-ditert-butyl-4-methylphenoxy)-(2-methylpropyl)alumanylium
CID 22988538
2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol
CID 87580060

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol?
The IUPAC name of 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol (CID 83943023) is 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol.
What is the SMILES notation for 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol?
The canonical SMILES for 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol is CCOc1c(C(C)CCS)cc(C)cc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol?
The InChIKey is KTBXINOMWTXJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-7-18-16-14(13(3)8-9-19)10-12(2)11-15(16)17(4,5)6/h10-11,13,19H,7-9H2,1-6H3.
What are the key properties of 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol?
3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol has a molecular weight of 280.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol is sourced from PubChem (CID 83943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).