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

C6H12NS- — CID 134875713

IUPAC(E)-1-(dimethylamino)but-1-ene-1-thiolate
SMILESCC/C=C(/[S-])N(C)C
InChIInChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/p-1/b6-5+
InChIKeyYHVOKZPYHGUTJZ-AATRIKPKSA-M
MW130.24 g/mol
LogP1.35
Rot. Bonds2

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

(E)-1-(dimethylamino)but-1-ene-1-thiolate (PubChem CID 134875713) has the molecular formula C6H12NS- and a molecular weight of 130.24 g/mol. Its IUPAC name is (E)-1-(dimethylamino)but-1-ene-1-thiolate.

Molecular Properties

Compound Name(E)-1-(dimethylamino)but-1-ene-1-thiolate
PubChem CID134875713
Molecular FormulaC6H12NS-
Molecular Weight130.24 g/mol
Exact Mass130.07
IUPAC Name(E)-1-(dimethylamino)but-1-ene-1-thiolate
SMILESCC/C=C(/[S-])N(C)C
InChIInChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/p-1/b6-5+
InChIKeyYHVOKZPYHGUTJZ-AATRIKPKSA-M
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.24
LogP ≤ 51.35
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

1-Methyl-2,3-dihydropyrrole-5-thiolate
CID 44631406
(E)-1-(dimethylamino)hex-1-ene-1-thiolate
CID 134875767
(E)-1-(diethylamino)but-1-ene-1-thiolate
CID 134893822
(E)-4-(dimethylamino)but-3-ene-2-thione
CID 15179161
1-Methyl-2,3-dihydropyrrole-5-thiol
CID 12863627
(Z)-4-[ethyl(methyl)amino]but-3-ene-2-thione
CID 141832777
(E)-N,N-dimethyl-1-methylsulfanylbut-1-en-1-amine
CID 133621262
(E)-1-(dimethylamino)but-1-ene-1-thiol
CID 134875714

Frequently Asked Questions

What is the IUPAC name of (E)-1-(dimethylamino)but-1-ene-1-thiolate?
The IUPAC name of (E)-1-(dimethylamino)but-1-ene-1-thiolate (CID 134875713) is (E)-1-(dimethylamino)but-1-ene-1-thiolate.
What is the SMILES notation for (E)-1-(dimethylamino)but-1-ene-1-thiolate?
The canonical SMILES for (E)-1-(dimethylamino)but-1-ene-1-thiolate is CC/C=C(/[S-])N(C)C.
What is the InChIKey of (E)-1-(dimethylamino)but-1-ene-1-thiolate?
The InChIKey is YHVOKZPYHGUTJZ-AATRIKPKSA-M. The full InChI is InChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/p-1/b6-5+.
What are the key properties of (E)-1-(dimethylamino)but-1-ene-1-thiolate?
(E)-1-(dimethylamino)but-1-ene-1-thiolate has a molecular weight of 130.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)but-1-ene-1-thiolate is sourced from PubChem (CID 134875713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).