2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol

C13H25NS — CID 103073510

IUPAC2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(C)C)C1CCCC1
InChIInChI=1S/C13H25NS/c1-11(2)8-14(9-12(3)10-15)13-6-4-5-7-13/h11,13,15H,3-10H2,1-2H3
InChIKeyPPWANELLFPDNBG-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.37
Rot. Bonds6

About 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol

2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073510) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073510
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC(C)C)C1CCCC1
InChIInChI=1S/C13H25NS/c1-11(2)8-14(9-12(3)10-15)13-6-4-5-7-13/h11,13,15H,3-10H2,1-2H3
InChIKeyPPWANELLFPDNBG-UHFFFAOYSA-N
XLogP3.37
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol
CID 103073511
2-[cyclopentyl(2-methylpropyl)amino]acetic acid
CID 60835237
N-cyclopropyl-N'-methyl-2-methylidene-N-(2-methylpropyl)propane-1,3-diamine
CID 103070023
N-cyclopropyl-N'-ethyl-2-methylidene-N-(2-methylpropyl)propane-1,3-diamine
CID 103070025
N-[2-(chloromethyl)prop-2-enyl]-N-(3-methylbutyl)cyclopentanamine
CID 103067923
2-[[cyclopropyl(propyl)amino]methyl]prop-2-ene-1-thiol
CID 103073276
1-cyclohexyl-2-[cyclopentyl(2-methylpropyl)amino]ethanone
CID 104750965
2-[(4-tert-butylcycloheptyl)-(2-methylpropyl)amino]acetic acid
CID 65094431
6-[cyclopentyl(2-methylpropyl)amino]hexan-1-ol
CID 103737867
3-[cyclopentyl(2-methylpropyl)amino]propanamide
CID 78983793
N'-cyclopropyl-N'-(3-methylbutyl)-2-methylidenepropane-1,3-diamine
CID 103070075
2-[[cyclopentylmethyl(methyl)amino]methyl]prop-2-ene-1-thiol
CID 103073172

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol (CID 103073510) is 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC(C)C)C1CCCC1.
What is the InChIKey of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is PPWANELLFPDNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-11(2)8-14(9-12(3)10-15)13-6-4-5-7-13/h11,13,15H,3-10H2,1-2H3.
What are the key properties of 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol?
2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 227.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).