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

C8H16NS- — CID 134893822

IUPAC(E)-1-(diethylamino)but-1-ene-1-thiolate
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/p-1/b8-7+
InChIKeyLXRNREKDUZFDDS-BQYQJAHWSA-M
MW158.29 g/mol
LogP2.13
Rot. Bonds4

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

(E)-1-(diethylamino)but-1-ene-1-thiolate (PubChem CID 134893822) has the molecular formula C8H16NS- and a molecular weight of 158.29 g/mol. Its IUPAC name is (E)-1-(diethylamino)but-1-ene-1-thiolate.

Molecular Properties

Compound Name(E)-1-(diethylamino)but-1-ene-1-thiolate
PubChem CID134893822
Molecular FormulaC8H16NS-
Molecular Weight158.29 g/mol
Exact Mass158.10
IUPAC Name(E)-1-(diethylamino)but-1-ene-1-thiolate
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/p-1/b8-7+
InChIKeyLXRNREKDUZFDDS-BQYQJAHWSA-M
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(dimethylamino)but-1-ene-1-thiolate
CID 134875713
(E)-1-(dimethylamino)hex-1-ene-1-thiolate
CID 134875767
(E)-1-(diethylamino)hex-1-ene-1-thiolate
CID 134875842
(E)-N,N-diethyl-1-ethylsulfanylbut-1-en-1-amine
CID 134923287
(E)-4-[di(propan-2-yl)amino]but-3-ene-2-thione
CID 21718241
(Z)-1-[(Z)-1-(diethylamino)but-1-enyl]sulfanyl-N,N-diethylbut-1-en-1-amine
CID 88683509
(Z)-1-[(Z)-1-(dimethylamino)but-1-enyl]sulfanyl-N,N-dimethylbut-1-en-1-amine
CID 88683674
Ethane;1-methylpyridine-4-thione
CID 90803615
lithium N,N-diethylbut-1-en-1-amine
CID 175230387
(E)-1-(dimethylamino)hex-1-ene-1-thiol
CID 134875768
(E)-1-(diethylamino)hex-1-ene-1-thiol
CID 134875843
(E)-1-(diethylamino)but-1-ene-1-thiol
CID 134893823

Frequently Asked Questions

What is the IUPAC name of (E)-1-(diethylamino)but-1-ene-1-thiolate?
The IUPAC name of (E)-1-(diethylamino)but-1-ene-1-thiolate (CID 134893822) is (E)-1-(diethylamino)but-1-ene-1-thiolate.
What is the SMILES notation for (E)-1-(diethylamino)but-1-ene-1-thiolate?
The canonical SMILES for (E)-1-(diethylamino)but-1-ene-1-thiolate is CC/C=C(/[S-])N(CC)CC.
What is the InChIKey of (E)-1-(diethylamino)but-1-ene-1-thiolate?
The InChIKey is LXRNREKDUZFDDS-BQYQJAHWSA-M. The full InChI is InChI=1S/C8H17NS/c1-4-7-8(10)9(5-2)6-3/h7,10H,4-6H2,1-3H3/p-1/b8-7+.
What are the key properties of (E)-1-(diethylamino)but-1-ene-1-thiolate?
(E)-1-(diethylamino)but-1-ene-1-thiolate has a molecular weight of 158.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(diethylamino)but-1-ene-1-thiolate is sourced from PubChem (CID 134893822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).