[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol

C13H21NOS — CID 88822166

IUPAC[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol
SMILESCc1ccc(COCS)c(NC(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-10-5-6-11(8-15-9-16)12(7-10)14-13(2,3)4/h5-7,14,16H,8-9H2,1-4H3
InChIKeyBPDCLKTXZKDJTD-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.61
Rot. Bonds4

About [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol

[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol (PubChem CID 88822166) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol.

Molecular Properties

Compound Name[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol
PubChem CID88822166
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol
SMILESCc1ccc(COCS)c(NC(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-10-5-6-11(8-15-9-16)12(7-10)14-13(2,3)4/h5-7,14,16H,8-9H2,1-4H3
InChIKeyBPDCLKTXZKDJTD-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-4-methylphenyl)methoxymethyl]-5-methylaniline
CID 141256981
N-methoxy-2-(methoxymethyl)-5-methylaniline
CID 126676119
[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol
CID 89270065
2-chloro-N-[2-[(2-chloro-2,2-difluoroethoxy)methyl]-5-methylphenyl]acetamide
CID 155580465
2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline
CID 10875794
(2-hydrazinyl-4-methylphenyl)methanol
CID 118803713
N,2-diethyl-5-methylaniline;ethane
CID 143835073
N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 16774947
(2R)-1-[(2,4-dimethylphenyl)methoxy]propan-2-amine
CID 96656753
2-(ethoxymethyl)-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 103720558
N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 12666397
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylaniline
CID 155655100

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol?
The IUPAC name of [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol (CID 88822166) is [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol.
What is the SMILES notation for [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol?
The canonical SMILES for [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol is Cc1ccc(COCS)c(NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol?
The InChIKey is BPDCLKTXZKDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-5-6-11(8-15-9-16)12(7-10)14-13(2,3)4/h5-7,14,16H,8-9H2,1-4H3.
What are the key properties of [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol?
[2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol has a molecular weight of 239.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-4-methylphenyl]methoxymethanethiol is sourced from PubChem (CID 88822166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).