[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol

C17H21NOS — CID 82453094

IUPAC[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol
SMILESCCCCOc1cccc(-c2ccc(CS)c(C)n2)c1
InChIInChI=1S/C17H21NOS/c1-3-4-10-19-16-7-5-6-14(11-16)17-9-8-15(12-20)13(2)18-17/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyAEPKPFBUTSRBBM-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.67
Rot. Bonds6

About [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol

[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol (PubChem CID 82453094) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol.

Molecular Properties

Compound Name[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol
PubChem CID82453094
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol
SMILESCCCCOc1cccc(-c2ccc(CS)c(C)n2)c1
InChIInChI=1S/C17H21NOS/c1-3-4-10-19-16-7-5-6-14(11-16)17-9-8-15(12-20)13(2)18-17/h5-9,11,20H,3-4,10,12H2,1-2H3
InChIKeyAEPKPFBUTSRBBM-UHFFFAOYSA-N
XLogP4.67
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(3-propoxyphenyl)pyridin-3-amine
CID 82467694
3-[2-methyl-6-(3-propoxyphenyl)-3-pyridinyl]propanoic acid
CID 82453060
[2-methyl-6-[3-(2-methylpropoxy)phenyl]-3-pyridinyl]methanamine
CID 82453076
6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 69187154
1-[6-(3-ethoxyphenyl)-2-methyl-3-pyridinyl]ethanone
CID 82453012
6-(3-ethoxyphenyl)-2-methylpyridine-3-carbothioamide
CID 82453002
2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54853822
N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850659
N-[[6-(3-methoxyphenyl)-2-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82452965
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
6-(3-ethoxyphenyl)-2-methylpyridine-3-carboximidamide
CID 82453003
[2-(aminomethyl)-4-octoxyphenyl]methanethiol
CID 139514618

Frequently Asked Questions

What is the IUPAC name of [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol?
The IUPAC name of [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol (CID 82453094) is [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol.
What is the SMILES notation for [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol?
The canonical SMILES for [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol is CCCCOc1cccc(-c2ccc(CS)c(C)n2)c1.
What is the InChIKey of [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol?
The InChIKey is AEPKPFBUTSRBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-4-10-19-16-7-5-6-14(11-16)17-9-8-15(12-20)13(2)18-17/h5-9,11,20H,3-4,10,12H2,1-2H3.
What are the key properties of [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol?
[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol has a molecular weight of 287.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol is sourced from PubChem (CID 82453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).