3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol

C15H23NOS — CID 82745986

IUPAC3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol
SMILESCC1OCCC1N(C)CC(CS)c1ccccc1
InChIInChI=1S/C15H23NOS/c1-12-15(8-9-17-12)16(2)10-14(11-18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3
InChIKeyVAVWJLHJYFLBPH-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.81
Rot. Bonds5

About 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol

3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol (PubChem CID 82745986) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol.

Molecular Properties

Compound Name3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol
PubChem CID82745986
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol
SMILESCC1OCCC1N(C)CC(CS)c1ccccc1
InChIInChI=1S/C15H23NOS/c1-12-15(8-9-17-12)16(2)10-14(11-18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3
InChIKeyVAVWJLHJYFLBPH-UHFFFAOYSA-N
XLogP2.81
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-(2-methyloxolan-3-yl)-2-phenylpropane-1,3-diamine
CID 82733792
1-(3-aminophenyl)-2-[methyl-(2-methyloxolan-3-yl)amino]ethanol
CID 82732340
N-ethyl-N'-methyl-N'-(2-methyloxolan-3-yl)-1-phenylpropane-1,3-diamine
CID 82743525
1-(3-fluorophenyl)-N'-methyl-N'-(2-methyloxolan-3-yl)ethane-1,2-diamine
CID 107521878
1-(2-fluorophenyl)-2-methyl-3-[methyl-(2-methyloxolan-3-yl)amino]propan-1-ol
CID 115997198
N'-methyl-N'-(2-methyloxolan-3-yl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107521887
(2R)-2-[[methyl-(2-methyloxolan-3-yl)carbamoyl]amino]-2-phenylacetic acid
CID 82729817
2-[methyl-(2-methyloxolan-3-yl)amino]-1-(2,4,6-trimethylphenyl)ethanol
CID 82749510
1-cyclopentyl-2-[methyl-(2-methyloxolan-3-yl)amino]ethanol
CID 104753050
1-(3-chlorophenyl)-3-[methyl-(2-methyloxolan-3-yl)amino]propan-1-ol
CID 82743304
2-(methylamino)-4-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylbutanenitrile
CID 116692652
2-acetamido-3-[methyl-(2-methyloxolan-3-yl)amino]propanoic acid
CID 82740401

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol?
The IUPAC name of 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol (CID 82745986) is 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol.
What is the SMILES notation for 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol?
The canonical SMILES for 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol is CC1OCCC1N(C)CC(CS)c1ccccc1.
What is the InChIKey of 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol?
The InChIKey is VAVWJLHJYFLBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12-15(8-9-17-12)16(2)10-14(11-18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3.
What are the key properties of 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol?
3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol has a molecular weight of 265.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methyloxolan-3-yl)amino]-2-phenylpropane-1-thiol is sourced from PubChem (CID 82745986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).