1-(5-tert-butyl-2-methoxyphenyl)ethanethiol

C13H20OS — CID 116866684

IUPAC1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
SMILESCOc1ccc(C(C)(C)C)cc1C(C)S
InChIInChI=1S/C13H20OS/c1-9(15)11-8-10(13(2,3)4)6-7-12(11)14-5/h6-9,15H,1-5H3
InChIKeySDVCYCMDSFKJDI-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.98
Rot. Bonds2

About 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol

1-(5-tert-butyl-2-methoxyphenyl)ethanethiol (PubChem CID 116866684) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
PubChem CID116866684
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
SMILESCOc1ccc(C(C)(C)C)cc1C(C)S
InChIInChI=1S/C13H20OS/c1-9(15)11-8-10(13(2,3)4)6-7-12(11)14-5/h6-9,15H,1-5H3
InChIKeySDVCYCMDSFKJDI-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.98
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

amino-(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 116939444
1-(5-tert-butyl-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914596
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
(5-tert-butyl-2-methoxyphenyl)-phenylmethanol
CID 171366960
1-(5-tert-butyl-2-methoxyphenyl)-2-(propan-2-ylamino)ethanol
CID 112510982
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
1-(5-tert-butyl-2-methoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947893
1-(5-tert-butyl-2-methoxyphenyl)-1-hydroxybutan-2-one
CID 116835810
azetidin-3-yl-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 116935294
1-(5-tert-butyl-2-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 116933842

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol (CID 116866684) is 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol is COc1ccc(C(C)(C)C)cc1C(C)S.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol?
The InChIKey is SDVCYCMDSFKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-9(15)11-8-10(13(2,3)4)6-7-12(11)14-5/h6-9,15H,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol?
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol has a molecular weight of 224.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)ethanethiol is sourced from PubChem (CID 116866684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).