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

C11H23NS — CID 90430016

IUPAC(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol
SMILESCCC/C(=C\CN(CC)CC)CS
InChIInChI=1S/C11H23NS/c1-4-7-11(10-13)8-9-12(5-2)6-3/h8,13H,4-7,9-10H2,1-3H3/b11-8+
InChIKeyZHAYCURCYFLTNX-DHZHZOJOSA-N
MW201.38 g/mol
LogP2.98
Rot. Bonds7

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

(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol (PubChem CID 90430016) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol.

Molecular Properties

Compound Name(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol
PubChem CID90430016
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol
SMILESCCC/C(=C\CN(CC)CC)CS
InChIInChI=1S/C11H23NS/c1-4-7-11(10-13)8-9-12(5-2)6-3/h8,13H,4-7,9-10H2,1-3H3/b11-8+
InChIKeyZHAYCURCYFLTNX-DHZHZOJOSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol?
The IUPAC name of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol (CID 90430016) is (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol.
What is the SMILES notation for (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol?
The canonical SMILES for (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol is CCC/C(=C\CN(CC)CC)CS.
What is the InChIKey of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol?
The InChIKey is ZHAYCURCYFLTNX-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H23NS/c1-4-7-11(10-13)8-9-12(5-2)6-3/h8,13H,4-7,9-10H2,1-3H3/b11-8+.
What are the key properties of (2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol?
(2E)-2-[2-(diethylamino)ethylidene]pentane-1-thiol has a molecular weight of 201.38 g/mol, XLogP of 2.98, 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 is sourced from PubChem (CID 90430016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).