(5-tert-butyl-2-methoxyphenyl)methanethiol

C12H18OS — CID 83533648

IUPAC(5-tert-butyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(C(C)(C)C)cc1CS
InChIInChI=1S/C12H18OS/c1-12(2,3)10-5-6-11(13-4)9(7-10)8-14/h5-7,14H,8H2,1-4H3
InChIKeyRRXSOJLRUUNZIH-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.42
Rot. Bonds2

About (5-tert-butyl-2-methoxyphenyl)methanethiol

(5-tert-butyl-2-methoxyphenyl)methanethiol (PubChem CID 83533648) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (5-tert-butyl-2-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name(5-tert-butyl-2-methoxyphenyl)methanethiol
PubChem CID83533648
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(5-tert-butyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(C(C)(C)C)cc1CS
InChIInChI=1S/C12H18OS/c1-12(2,3)10-5-6-11(13-4)9(7-10)8-14/h5-7,14H,8H2,1-4H3
InChIKeyRRXSOJLRUUNZIH-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.42
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-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
(5-fluoro-2-methoxyphenyl)methanethiol
CID 24688819
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
CID 160796966
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561
1-(5-tert-butyl-2-methoxyphenyl)-N-methylpropan-2-amine
CID 82262287
(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
CID 117043311
2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methoxyphenyl)methanethiol?
The IUPAC name of (5-tert-butyl-2-methoxyphenyl)methanethiol (CID 83533648) is (5-tert-butyl-2-methoxyphenyl)methanethiol.
What is the SMILES notation for (5-tert-butyl-2-methoxyphenyl)methanethiol?
The canonical SMILES for (5-tert-butyl-2-methoxyphenyl)methanethiol is COc1ccc(C(C)(C)C)cc1CS.
What is the InChIKey of (5-tert-butyl-2-methoxyphenyl)methanethiol?
The InChIKey is RRXSOJLRUUNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-12(2,3)10-5-6-11(13-4)9(7-10)8-14/h5-7,14H,8H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methoxyphenyl)methanethiol?
(5-tert-butyl-2-methoxyphenyl)methanethiol has a molecular weight of 210.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methoxyphenyl)methanethiol is sourced from PubChem (CID 83533648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).