(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol

C12H23NS — CID 154966852

IUPAC(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol
SMILESC=C(CS)CC/C(=C\C)CCNCC
InChIInChI=1S/C12H23NS/c1-4-12(8-9-13-5-2)7-6-11(3)10-14/h4,13-14H,3,5-10H2,1-2H3/b12-4+
InChIKeyCWPWEHCOTUXPLZ-UUILKARUSA-N
MW213.39 g/mol
LogP3.20
Rot. Bonds8

About (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol

(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol (PubChem CID 154966852) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol.

Molecular Properties

Compound Name(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol
PubChem CID154966852
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol
SMILESC=C(CS)CC/C(=C\C)CCNCC
InChIInChI=1S/C12H23NS/c1-4-12(8-9-13-5-2)7-6-11(3)10-14/h4,13-14H,3,5-10H2,1-2H3/b12-4+
InChIKeyCWPWEHCOTUXPLZ-UUILKARUSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol?
The IUPAC name of (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol (CID 154966852) is (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol.
What is the SMILES notation for (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol?
The canonical SMILES for (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol is C=C(CS)CC/C(=C\C)CCNCC.
What is the InChIKey of (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol?
The InChIKey is CWPWEHCOTUXPLZ-UUILKARUSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-12(8-9-13-5-2)7-6-11(3)10-14/h4,13-14H,3,5-10H2,1-2H3/b12-4+.
What are the key properties of (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol?
(E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol has a molecular weight of 213.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-(ethylamino)ethyl]-2-methylidenehept-5-ene-1-thiol is sourced from PubChem (CID 154966852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).