3-(diethylamino)but-3-ene-1-thiol

C8H17NS — CID 123678891

IUPAC3-(diethylamino)but-3-ene-1-thiol
SMILESC=C(CCS)N(CC)CC
InChIInChI=1S/C8H17NS/c1-4-9(5-2)8(3)6-7-10/h10H,3-7H2,1-2H3
InChIKeyZWSWSRZOVIIVDF-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.16
Rot. Bonds5

About 3-(diethylamino)but-3-ene-1-thiol

3-(diethylamino)but-3-ene-1-thiol (PubChem CID 123678891) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-(diethylamino)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(diethylamino)but-3-ene-1-thiol
PubChem CID123678891
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-(diethylamino)but-3-ene-1-thiol
SMILESC=C(CCS)N(CC)CC
InChIInChI=1S/C8H17NS/c1-4-9(5-2)8(3)6-7-10/h10H,3-7H2,1-2H3
InChIKeyZWSWSRZOVIIVDF-UHFFFAOYSA-N
XLogP2.16
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.16
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

3-ethylsulfanyl-N-methyl-N-propylprop-1-en-2-amine
CID 123421700
2-[Methyl(propyl)amino]prop-2-ene-1-thiol
CID 123486416
5-[Ethyl(methyl)amino]hexa-1,5-diene-3-thiol
CID 134293320
N-butylsulfanyl-3-methyl-N-propan-2-ylbut-1-en-2-amine
CID 134469077
5-[Methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol
CID 138475630
(Z)-2-(2-methylaziridin-1-yl)but-1-ene-1-thiol
CID 141808938
N-ethyl-3,3-dimethyl-N-(2-methylsulfanylethyl)but-1-en-2-amine
CID 142896100
(Z)-2-(diethylamino)prop-1-ene-1-thiol
CID 143723804
2-[Methyl(propyl)amino]prop-2-ene-1-thiol;propane
CID 144467041
N-ethyl-N-methyl-4-(methyldisulfanyl)but-1-en-2-amine
CID 144648093
(E)-N-ethyl-N-methyl-1-methylsulfanylpent-1-en-2-amine
CID 155374212
2-[Methyl(propan-2-yl)amino]hexa-1,5-diene-3-thiol
CID 155401920

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)but-3-ene-1-thiol?
The IUPAC name of 3-(diethylamino)but-3-ene-1-thiol (CID 123678891) is 3-(diethylamino)but-3-ene-1-thiol.
What is the SMILES notation for 3-(diethylamino)but-3-ene-1-thiol?
The canonical SMILES for 3-(diethylamino)but-3-ene-1-thiol is C=C(CCS)N(CC)CC.
What is the InChIKey of 3-(diethylamino)but-3-ene-1-thiol?
The InChIKey is ZWSWSRZOVIIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-9(5-2)8(3)6-7-10/h10H,3-7H2,1-2H3.
What are the key properties of 3-(diethylamino)but-3-ene-1-thiol?
3-(diethylamino)but-3-ene-1-thiol has a molecular weight of 159.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)but-3-ene-1-thiol is sourced from PubChem (CID 123678891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).