(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol

C12H19NOS — CID 116954517

IUPAC(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol
SMILESCNC(S)c1ccc(C(C)C)cc1OC
InChIInChI=1S/C12H19NOS/c1-8(2)9-5-6-10(12(15)13-3)11(7-9)14-4/h5-8,12-13,15H,1-4H3
InChIKeyBXROGXKYBCAAIV-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.97
Rot. Bonds4

About (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol

(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol (PubChem CID 116954517) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol.

Molecular Properties

Compound Name(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol
PubChem CID116954517
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol
SMILESCNC(S)c1ccc(C(C)C)cc1OC
InChIInChI=1S/C12H19NOS/c1-8(2)9-5-6-10(12(15)13-3)11(7-9)14-4/h5-8,12-13,15H,1-4H3
InChIKeyBXROGXKYBCAAIV-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.97
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

1-(2-methoxy-4-propan-2-ylphenyl)ethanol
CID 83531211
methyl 2-(2-methoxy-4-propan-2-ylphenyl)-2-(methylamino)acetate
CID 116857011
1-(2-methoxy-4-propan-2-ylphenyl)ethylhydrazine
CID 82470592
1-(2-methoxy-4-propan-2-ylphenyl)-N-methylpropane-1,3-diamine
CID 116948411
amino-(2-methoxy-4-propan-2-ylphenyl)methanol
CID 116939637
N'-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)-N-methylethane-1,2-diamine
CID 116950339
(2-methoxy-5-propan-2-ylphenyl)-(methylamino)methanol
CID 116954637
2-(dimethylamino)-2-(2-methoxy-4-propan-2-ylphenyl)acetic acid
CID 82481256
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
1-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropane-1,2-diamine
CID 116932641
1-(2-methoxy-4-propan-2-ylphenyl)butane-1,3-diamine
CID 116933264
3-(dimethylamino)-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116909931

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol?
The IUPAC name of (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol (CID 116954517) is (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol.
What is the SMILES notation for (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol?
The canonical SMILES for (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol is CNC(S)c1ccc(C(C)C)cc1OC.
What is the InChIKey of (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol?
The InChIKey is BXROGXKYBCAAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8(2)9-5-6-10(12(15)13-3)11(7-9)14-4/h5-8,12-13,15H,1-4H3.
What are the key properties of (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol?
(2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-propan-2-ylphenyl)-(methylamino)methanethiol is sourced from PubChem (CID 116954517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).