(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane

C12H27NS — CID 144711857

IUPAC(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane
SMILESCCC.CCC/C(=C\CNCC)CS
InChIInChI=1S/C9H19NS.C3H8/c1-3-5-9(8-11)6-7-10-4-2;1-3-2/h6,10-11H,3-5,7-8H2,1-2H3;3H2,1-2H3/b9-6+;
InChIKeySKEJQKXQXGJMFS-MLBSPLJJSA-N
MW217.42 g/mol
LogP3.67
Rot. Bonds6

About (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane

(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane (PubChem CID 144711857) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane.

Molecular Properties

Compound Name(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane
PubChem CID144711857
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane
SMILESCCC.CCC/C(=C\CNCC)CS
InChIInChI=1S/C9H19NS.C3H8/c1-3-5-9(8-11)6-7-10-4-2;1-3-2/h6,10-11H,3-5,7-8H2,1-2H3;3H2,1-2H3/b9-6+;
InChIKeySKEJQKXQXGJMFS-MLBSPLJJSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-ethyl-3,7-dimethylocta-2,6-dien-1-amine
CID 88612823
N-ethyl-3,7-dimethylocta-2,6-dien-1-amine
CID 85896221
E-4-Diethylamino-2-propyl-2-butene-1-thiol
CID 90430016
2-[2-(Diethylamino)ethylidene]pentane-1-thiol
CID 123700740
1-(6-Methylhepta-3,5-dien-2-ylamino)ethanethiol
CID 123940785
(1Z,3Z)-1-(ethylamino)-2-methyl-3-prop-1-en-2-ylpenta-1,3-diene-1-thiol
CID 126639804
(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol;ethane
CID 144711889
N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine
CID 154964541
(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol
CID 154966852
(E)-4-methyl-8-(methylamino)-6-methylideneoct-3-ene-1-thiol
CID 155158050
N-methyl-2-[(E)-2-methylhept-2-enyl]sulfanylethanamine
CID 156047027
3-[(2R)-4-methyl-1,2,3,6-tetrahydropyridin-2-yl]propane-1-thiol
CID 173303099

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane?
The IUPAC name of (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane (CID 144711857) is (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane.
What is the SMILES notation for (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane?
The canonical SMILES for (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane is CCC.CCC/C(=C\CNCC)CS.
What is the InChIKey of (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane?
The InChIKey is SKEJQKXQXGJMFS-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H19NS.C3H8/c1-3-5-9(8-11)6-7-10-4-2;1-3-2/h6,10-11H,3-5,7-8H2,1-2H3;3H2,1-2H3/b9-6+;.
What are the key properties of (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane?
(2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane has a molecular weight of 217.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(ethylamino)ethylidene]pentane-1-thiol;propane is sourced from PubChem (CID 144711857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).