(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol

C11H21NS — CID 107402971

IUPAC(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol
SMILESCCN(C/C=C/CS)CC1CCC1
InChIInChI=1S/C11H21NS/c1-2-12(8-3-4-9-13)10-11-6-5-7-11/h3-4,11,13H,2,5-10H2,1H3/b4-3+
InChIKeyQAKSYZCUSGYMHI-ONEGZZNKSA-N
MW199.36 g/mol
LogP2.59
Rot. Bonds6

About (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol

(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol (PubChem CID 107402971) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol
PubChem CID107402971
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol
SMILESCCN(C/C=C/CS)CC1CCC1
InChIInChI=1S/C11H21NS/c1-2-12(8-3-4-9-13)10-11-6-5-7-11/h3-4,11,13H,2,5-10H2,1H3/b4-3+
InChIKeyQAKSYZCUSGYMHI-ONEGZZNKSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
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

(E)-4-[cyclopropylmethyl(ethyl)amino]but-2-enoic acid
CID 63956628
[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol
CID 107402951
2-[[cyclobutylmethyl(ethyl)amino]methyl]-2-ethylbutanal
CID 107401503
N'-(cyclohexylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 2058149
3-[cyclobutylmethyl(ethyl)amino]propane-1,2-diol
CID 107400463
2-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methylpropane-1,3-diol
CID 107400471
N-(cyclobutylmethyl)-N-[(2-methylpiperidin-4-yl)methyl]ethanamine
CID 107399332
1-[cyclobutylmethyl(ethyl)amino]propan-2-ol
CID 103714006
3-[cyclobutylmethyl(ethyl)amino]propan-1-ol
CID 115666204
1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropan-1-amine
CID 107399406
3-(diethylaminomethyl)cyclohexan-1-amine
CID 63045933
N-(cyclobutylmethyl)-N-[(3-methylpiperidin-2-yl)methyl]ethanamine
CID 107399335

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol?
The IUPAC name of (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol (CID 107402971) is (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol?
The canonical SMILES for (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol is CCN(C/C=C/CS)CC1CCC1.
What is the InChIKey of (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol?
The InChIKey is QAKSYZCUSGYMHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H21NS/c1-2-12(8-3-4-9-13)10-11-6-5-7-11/h3-4,11,13H,2,5-10H2,1H3/b4-3+.
What are the key properties of (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol?
(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol is sourced from PubChem (CID 107402971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).