1-ethoxybut-3-ene-2-thiol

C6H12OS — CID 87899822

IUPAC1-ethoxybut-3-ene-2-thiol
SMILESC=CC(S)COCC
InChIInChI=1S/C6H12OS/c1-3-6(8)5-7-4-2/h3,6,8H,1,4-5H2,2H3
InChIKeyNQQMBVNXFQGZHX-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.51
Rot. Bonds4

About 1-ethoxybut-3-ene-2-thiol

1-ethoxybut-3-ene-2-thiol (PubChem CID 87899822) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 1-ethoxybut-3-ene-2-thiol.

Molecular Properties

Compound Name1-ethoxybut-3-ene-2-thiol
PubChem CID87899822
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name1-ethoxybut-3-ene-2-thiol
SMILESC=CC(S)COCC
InChIInChI=1S/C6H12OS/c1-3-6(8)5-7-4-2/h3,6,8H,1,4-5H2,2H3
InChIKeyNQQMBVNXFQGZHX-UHFFFAOYSA-N
XLogP1.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl but-3-enethioate
CID 54247260
But-3-ene-1-thiol;ethoxyethane
CID 88789442
1-(1-Sulfanylbut-3-enoxy)but-3-ene-1-thiol
CID 88789443
O-but-3-enyl ethanethioate
CID 141570571
1-Methoxy-2,2-dimethylbut-3-ene-1-thiol
CID 178803973
(Z)-1-(ethoxymethylsulfanyl)but-1-ene
CID 10582914
2-Pent-4-enoxyethanethiol
CID 80014662
3-But-3-enoxypropane-1-thiol
CID 80014883
2-(But-3-en-1-yloxy)ethane-1-thiol
CID 80015027
3-But-3-enoxy-2-methylpropane-1-thiol
CID 80023385
4-But-3-enoxybutane-1-thiol
CID 80023386
3-But-3-enoxy-2,2-dimethylpropane-1-thiol
CID 80023935

Frequently Asked Questions

What is the IUPAC name of 1-ethoxybut-3-ene-2-thiol?
The IUPAC name of 1-ethoxybut-3-ene-2-thiol (CID 87899822) is 1-ethoxybut-3-ene-2-thiol.
What is the SMILES notation for 1-ethoxybut-3-ene-2-thiol?
The canonical SMILES for 1-ethoxybut-3-ene-2-thiol is C=CC(S)COCC.
What is the InChIKey of 1-ethoxybut-3-ene-2-thiol?
The InChIKey is NQQMBVNXFQGZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-6(8)5-7-4-2/h3,6,8H,1,4-5H2,2H3.
What are the key properties of 1-ethoxybut-3-ene-2-thiol?
1-ethoxybut-3-ene-2-thiol has a molecular weight of 132.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybut-3-ene-2-thiol is sourced from PubChem (CID 87899822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).