2-penta-1,4-dienoxyethanethiol

C7H12OS — CID 59029819

IUPAC2-penta-1,4-dienoxyethanethiol
SMILESC=CCC=COCCS
InChIInChI=1S/C7H12OS/c1-2-3-4-5-8-6-7-9/h2,4-5,9H,1,3,6-7H2
InChIKeyUQXDQRIRWNCJQP-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.02
Rot. Bonds5

About 2-penta-1,4-dienoxyethanethiol

2-penta-1,4-dienoxyethanethiol (PubChem CID 59029819) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-penta-1,4-dienoxyethanethiol.

Molecular Properties

Compound Name2-penta-1,4-dienoxyethanethiol
PubChem CID59029819
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-penta-1,4-dienoxyethanethiol
SMILESC=CCC=COCCS
InChIInChI=1S/C7H12OS/c1-2-3-4-5-8-6-7-9/h2,4-5,9H,1,3,6-7H2
InChIKeyUQXDQRIRWNCJQP-UHFFFAOYSA-N
XLogP2.02
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Dihydrothio-pyran
CID 129785048
2,3-Dihydrofuran-2-thiol
CID 18319468
2,3-Dihydrofuran-3-thiol
CID 21401493
1-(2-Ethylsulfanylethoxy)penta-1,4-diene;rutherfordium
CID 59029810
3-Penta-1,4-dienoxypropane-1-thiolate;rutherfordium
CID 59029816
2-Penta-1,4-dienoxyethanethiolate;rutherfordium
CID 59029818
3-(Methyldisulfanyl)-2,3-dihydrofuran
CID 90692983
4-(4-Sulfanylbut-1-enoxy)but-3-ene-1-thiol
CID 91112274
3,4-dihydro-2H-pyran-3-thiol
CID 141161068
2,3-Dihydrofuran-2-ylmethanethiol
CID 142762796
3-Propoxyprop-2-ene-1-thiol
CID 152392019
3-(3-Sulfanylprop-1-enoxy)prop-2-ene-1-thiol
CID 154368262

Frequently Asked Questions

What is the IUPAC name of 2-penta-1,4-dienoxyethanethiol?
The IUPAC name of 2-penta-1,4-dienoxyethanethiol (CID 59029819) is 2-penta-1,4-dienoxyethanethiol.
What is the SMILES notation for 2-penta-1,4-dienoxyethanethiol?
The canonical SMILES for 2-penta-1,4-dienoxyethanethiol is C=CCC=COCCS.
What is the InChIKey of 2-penta-1,4-dienoxyethanethiol?
The InChIKey is UQXDQRIRWNCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-3-4-5-8-6-7-9/h2,4-5,9H,1,3,6-7H2.
What are the key properties of 2-penta-1,4-dienoxyethanethiol?
2-penta-1,4-dienoxyethanethiol has a molecular weight of 144.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-penta-1,4-dienoxyethanethiol is sourced from PubChem (CID 59029819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).