2-(methylamino)-2-(4-propylphenyl)ethanethiol

C12H19NS — CID 116830608

IUPAC2-(methylamino)-2-(4-propylphenyl)ethanethiol
SMILESCCCc1ccc(C(CS)NC)cc1
InChIInChI=1S/C12H19NS/c1-3-4-10-5-7-11(8-6-10)12(9-14)13-2/h5-8,12-14H,3-4,9H2,1-2H3
InChIKeyVCFDTTRTJGSXSP-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.83
Rot. Bonds5

About 2-(methylamino)-2-(4-propylphenyl)ethanethiol

2-(methylamino)-2-(4-propylphenyl)ethanethiol (PubChem CID 116830608) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-(methylamino)-2-(4-propylphenyl)ethanethiol.

Molecular Properties

Compound Name2-(methylamino)-2-(4-propylphenyl)ethanethiol
PubChem CID116830608
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-(methylamino)-2-(4-propylphenyl)ethanethiol
SMILESCCCc1ccc(C(CS)NC)cc1
InChIInChI=1S/C12H19NS/c1-3-4-10-5-7-11(8-6-10)12(9-14)13-2/h5-8,12-14H,3-4,9H2,1-2H3
InChIKeyVCFDTTRTJGSXSP-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isopropylbenzylamine
CID 66024
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
1-(4-Methylphenyl)ethylamine
CID 577386
N-Butylbenzylamine
CID 75467
N-Methyl-1-phenylethylamine
CID 577403
N-Butyl-alpha-methylbenzenemethanamine
CID 21518
N-(Diphenylmethyl)methylamine
CID 411467
Cyclopentyl-(1-phenyl-ethyl)-amine
CID 427071
Ethanethiol, 2-amino-2-phenyl-
CID 19043007
N-Octylbenzenemethanamine
CID 15464
Ethanethiol, 2-benzylamino-
CID 136802
1-(4-Isopropylphenyl)ethanamine
CID 3728039

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(4-propylphenyl)ethanethiol?
The IUPAC name of 2-(methylamino)-2-(4-propylphenyl)ethanethiol (CID 116830608) is 2-(methylamino)-2-(4-propylphenyl)ethanethiol.
What is the SMILES notation for 2-(methylamino)-2-(4-propylphenyl)ethanethiol?
The canonical SMILES for 2-(methylamino)-2-(4-propylphenyl)ethanethiol is CCCc1ccc(C(CS)NC)cc1.
What is the InChIKey of 2-(methylamino)-2-(4-propylphenyl)ethanethiol?
The InChIKey is VCFDTTRTJGSXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-4-10-5-7-11(8-6-10)12(9-14)13-2/h5-8,12-14H,3-4,9H2,1-2H3.
What are the key properties of 2-(methylamino)-2-(4-propylphenyl)ethanethiol?
2-(methylamino)-2-(4-propylphenyl)ethanethiol has a molecular weight of 209.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(4-propylphenyl)ethanethiol is sourced from PubChem (CID 116830608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).