(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane

C13H29NS — CID 144711889

IUPAC(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
SMILESCC.CCC/C(=C\CN(CC)CC)CS
InChIInChI=1S/C11H23NS.C2H6/c1-4-7-11(10-13)8-9-12(5-2)6-3;1-2/h8,13H,4-7,9-10H2,1-3H3;1-2H3/b11-8+;
InChIKeyAGPSBXDFHIWOSX-YGCVIUNWSA-N
MW231.45 g/mol
LogP4.01
Rot. Bonds7

About (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane

(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane (PubChem CID 144711889) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane.

Molecular Properties

Compound Name(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
PubChem CID144711889
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
SMILESCC.CCC/C(=C\CN(CC)CC)CS
InChIInChI=1S/C11H23NS.C2H6/c1-4-7-11(10-13)8-9-12(5-2)6-3;1-2/h8,13H,4-7,9-10H2,1-3H3;1-2H3/b11-8+;
InChIKeyAGPSBXDFHIWOSX-YGCVIUNWSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 54.01
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

2,6-Octadien-1-amine, N,N-diethyl-3,7-dimethyl-, (2E)-
CID 6390621
n,n-Diethyl-3.7-dimethyl-2.6-octadiene-1-amine
CID 324495
(Z)-N,N-Diethyl-3,7-dimethylocta-2,6-dien-1-amine
CID 6243343
(E)-N,N-diethyl-3-methylhex-2-en-1-amine
CID 90428828
E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016
2-[2-(Diethylamino)ethylidene]pentane-1-thiol
CID 123700740
3-[Methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol
CID 123747289
Ethyl-dimethyl-(3-methylhex-2-enyl)azanium
CID 123890435
5-[(Z)-but-1-enyl]-1-methyl-6-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-7-thiol
CID 143727507
(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane
CID 144711857
1-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)ethanethiol
CID 156040939
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-N,N-diethylethanamine
CID 163825937

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane?
The IUPAC name of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane (CID 144711889) is (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane.
What is the SMILES notation for (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane?
The canonical SMILES for (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane is CC.CCC/C(=C\CN(CC)CC)CS.
What is the InChIKey of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane?
The InChIKey is AGPSBXDFHIWOSX-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H23NS.C2H6/c1-4-7-11(10-13)8-9-12(5-2)6-3;1-2/h8,13H,4-7,9-10H2,1-3H3;1-2H3/b11-8+;.
What are the key properties of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane?
(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane has a molecular weight of 231.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane is sourced from PubChem (CID 144711889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).