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

C6H13NS — CID 134875714

IUPAC(E)-1-(dimethylamino)but-1-ene-1-thiol
SMILESCC/C=C(/S)N(C)C
InChIInChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/b6-5+
InChIKeyYHVOKZPYHGUTJZ-AATRIKPKSA-N
MW131.24 g/mol
LogP1.73
Rot. Bonds2

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

(E)-1-(dimethylamino)but-1-ene-1-thiol (PubChem CID 134875714) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is (E)-1-(dimethylamino)but-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-(dimethylamino)but-1-ene-1-thiol
PubChem CID134875714
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name(E)-1-(dimethylamino)but-1-ene-1-thiol
SMILESCC/C=C(/S)N(C)C
InChIInChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/b6-5+
InChIKeyYHVOKZPYHGUTJZ-AATRIKPKSA-N
XLogP1.73
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.73
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

1-Methyl-2,3-dihydropyrrole-5-thiolate
CID 44631406
(E)-1-(dimethylamino)but-1-ene-1-thiolate
CID 134875713
1-Methyl-2,3-dihydropyrrole-5-thiol
CID 12863627
(E)-N,N-dimethyl-1-methylsulfanylbut-1-en-1-amine
CID 133621262
(E)-1-(dimethylamino)hex-1-ene-1-thiol
CID 134875768
(E)-1-(diethylamino)but-1-ene-1-thiol
CID 134893823

Frequently Asked Questions

What is the IUPAC name of (E)-1-(dimethylamino)but-1-ene-1-thiol?
The IUPAC name of (E)-1-(dimethylamino)but-1-ene-1-thiol (CID 134875714) is (E)-1-(dimethylamino)but-1-ene-1-thiol.
What is the SMILES notation for (E)-1-(dimethylamino)but-1-ene-1-thiol?
The canonical SMILES for (E)-1-(dimethylamino)but-1-ene-1-thiol is CC/C=C(/S)N(C)C.
What is the InChIKey of (E)-1-(dimethylamino)but-1-ene-1-thiol?
The InChIKey is YHVOKZPYHGUTJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C6H13NS/c1-4-5-6(8)7(2)3/h5,8H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(dimethylamino)but-1-ene-1-thiol?
(E)-1-(dimethylamino)but-1-ene-1-thiol has a molecular weight of 131.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dimethylamino)but-1-ene-1-thiol is sourced from PubChem (CID 134875714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).