2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol

C10H21NS — CID 103073249

IUPAC2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CCCC
InChIInChI=1S/C10H21NS/c1-4-6-7-11(5-2)8-10(3)9-12/h12H,3-9H2,1-2H3
InChIKeyAQKKYVGLAXYGOE-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.59
Rot. Bonds7

About 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol

2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol (PubChem CID 103073249) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol
PubChem CID103073249
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)CCCC
InChIInChI=1S/C10H21NS/c1-4-6-7-11(5-2)8-10(3)9-12/h12H,3-9H2,1-2H3
InChIKeyAQKKYVGLAXYGOE-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.59
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-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-ene-1-thiol
CID 103073357
4-[Bis(prop-2-enyl)amino]butane-1-thiol
CID 88316902
(E)-3-[ethyl(methyl)amino]-2-methylprop-1-ene-1-thiol
CID 89224851
2-Methyl-4-pyrrolidin-1-ylbut-2-ene-1-thiol
CID 91194074
(1-Butylazetidin-3-ylidene)methanethiol
CID 139336469
(1-Butylazetidin-3-ylidene)methylsulfanium
CID 142624926
[Ethyl(2-methylprop-2-enyl)amino]methanethiol
CID 142982158
2-(Pyrrolidin-1-ylmethyl)but-2-ene-1-thiol
CID 173104896
4-[Ethyl(2-methylbutyl)amino]but-2-ene-1-thiol
CID 80016446
4-[Butyl(ethyl)amino]but-2-ene-1-thiol
CID 80017956
4-[Butyl(methyl)amino]but-2-ene-1-thiol
CID 80018602
4-[Methyl(3-methylbutyl)amino]but-2-ene-1-thiol
CID 80019310

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol (CID 103073249) is 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC)CCCC.
What is the InChIKey of 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol?
The InChIKey is AQKKYVGLAXYGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-4-6-7-11(5-2)8-10(3)9-12/h12H,3-9H2,1-2H3.
What are the key properties of 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol?
2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol has a molecular weight of 187.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(ethyl)amino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).