(E)-1-(diethylamino)but-1-ene-1-thiol

C8H17NS — CID 134893823

IUPAC(E)-1-(diethylamino)but-1-ene-1-thiol
SMILESCC/C=C(/S)N(CC)CC
InChIInChI=1S/C8H17NS/c1-4-7-8(10)9(5-2)6-3/h7,10H,4-6H2,1-3H3/b8-7+
InChIKeyLXRNREKDUZFDDS-BQYQJAHWSA-N
MW159.30 g/mol
LogP2.51
Rot. Bonds4

About (E)-1-(diethylamino)but-1-ene-1-thiol

(E)-1-(diethylamino)but-1-ene-1-thiol (PubChem CID 134893823) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is (E)-1-(diethylamino)but-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-(diethylamino)but-1-ene-1-thiol
PubChem CID134893823
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name(E)-1-(diethylamino)but-1-ene-1-thiol
SMILESCC/C=C(/S)N(CC)CC
InChIInChI=1S/C8H17NS/c1-4-7-8(10)9(5-2)6-3/h7,10H,4-6H2,1-3H3/b8-7+
InChIKeyLXRNREKDUZFDDS-BQYQJAHWSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(dimethylamino)hex-1-ene-1-thiolate
CID 134875767
(E)-1-(diethylamino)hex-1-ene-1-thiolate
CID 134875842
(E)-1-(diethylamino)but-1-ene-1-thiolate
CID 134893822
1-Methyl-2,3-dihydropyrrole-5-thiol
CID 12863627
(E)-1-(dimethylamino)but-1-ene-1-thiol
CID 134875714
(E)-1-(dimethylamino)hex-1-ene-1-thiol
CID 134875768
(E)-1-(diethylamino)hex-1-ene-1-thiol
CID 134875843

Frequently Asked Questions

What is the IUPAC name of (E)-1-(diethylamino)but-1-ene-1-thiol?
The IUPAC name of (E)-1-(diethylamino)but-1-ene-1-thiol (CID 134893823) is (E)-1-(diethylamino)but-1-ene-1-thiol.
What is the SMILES notation for (E)-1-(diethylamino)but-1-ene-1-thiol?
The canonical SMILES for (E)-1-(diethylamino)but-1-ene-1-thiol is CC/C=C(/S)N(CC)CC.
What is the InChIKey of (E)-1-(diethylamino)but-1-ene-1-thiol?
The InChIKey is LXRNREKDUZFDDS-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-7-8(10)9(5-2)6-3/h7,10H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(diethylamino)but-1-ene-1-thiol?
(E)-1-(diethylamino)but-1-ene-1-thiol has a molecular weight of 159.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(diethylamino)but-1-ene-1-thiol is sourced from PubChem (CID 134893823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).