2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol

C14H27NS — CID 103073511

IUPAC2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC(C)C)C1CCCC1
InChIInChI=1S/C14H27NS/c1-12(2)8-9-15(10-13(3)11-16)14-6-4-5-7-14/h12,14,16H,3-11H2,1-2H3
InChIKeyXZMKNRANTCLMQW-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.76
Rot. Bonds7

About 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol

2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073511) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073511
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CCC(C)C)C1CCCC1
InChIInChI=1S/C14H27NS/c1-12(2)8-9-15(10-13(3)11-16)14-6-4-5-7-14/h12,14,16H,3-11H2,1-2H3
InChIKeyXZMKNRANTCLMQW-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.76
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(2-methylpropyl)amino]methyl]prop-2-ene-1-thiol
CID 103073510
N-[2-(chloromethyl)prop-2-enyl]-N-(3-methylbutyl)cyclopentanamine
CID 103067923
N'-cyclopropyl-N'-(3-methylbutyl)-2-methylidenepropane-1,3-diamine
CID 103070075
2-[[cyclopropyl(propyl)amino]methyl]prop-2-ene-1-thiol
CID 103073276
N-cyclopropyl-N'-ethyl-N-(3-methylbutyl)-2-methylidenepropane-1,3-diamine
CID 103070074
3-[cyclopentyl(3-methylbutyl)amino]propane-1,2-diol
CID 82850075
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
N',1-dicyclopentyl-N-methyl-N'-(3-methylbutyl)ethane-1,2-diamine
CID 104746796
1-cyclopentyl-3-[cyclopropyl(3-methylbutyl)amino]propan-2-ol
CID 103159907
2-[cyclopentyl-[2-(ethylaminomethyl)prop-2-enyl]amino]ethanol
CID 103070001
N'-cyclopropyl-2-methyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 78973832
N-cyclopropyl-N'-methyl-2-methylidene-N-(2-methylpropyl)propane-1,3-diamine
CID 103070023

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol (CID 103073511) is 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CCC(C)C)C1CCCC1.
What is the InChIKey of 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is XZMKNRANTCLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-12(2)8-9-15(10-13(3)11-16)14-6-4-5-7-14/h12,14,16H,3-11H2,1-2H3.
What are the key properties of 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol?
2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 241.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentyl(3-methylbutyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).