(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol

C12H24SSe — CID 134873313

IUPAC(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol
SMILESCCCCCC/C=C(\S)[Se]CC(C)C
InChIInChI=1S/C12H24SSe/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h9,11,13H,4-8,10H2,1-3H3/b12-9+
InChIKeyBXXWVADMZKZTCA-FMIVXFBMSA-N
MW279.35 g/mol
LogP4.51
Rot. Bonds8

About (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol

(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol (PubChem CID 134873313) has the molecular formula C12H24SSe and a molecular weight of 279.35 g/mol. Its IUPAC name is (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol
PubChem CID134873313
Molecular FormulaC12H24SSe
Molecular Weight279.35 g/mol
Exact Mass280.08
IUPAC Name(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol
SMILESCCCCCC/C=C(\S)[Se]CC(C)C
InChIInChI=1S/C12H24SSe/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h9,11,13H,4-8,10H2,1-3H3/b12-9+
InChIKeyBXXWVADMZKZTCA-FMIVXFBMSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-sulfanyltetradec-1-en-1-ol
CID 175360116
(E)-2-iodonon-2-ene
CID 10444893
1,1-diiodonon-1-ene
CID 141002826
2,4-dimethyl-5-(2-methylpropyl)dodec-5-ene
CID 54471611
undec-1-ene-1,1-diol
CID 87556705
(E)-11-(5-methylhexyl)henicos-10-ene
CID 155621794
3-propyldodec-3-en-2-ol
CID 71375191
2-methylpentadec-2-enethioic S-acid
CID 87863769
(E,3R)-5-iodo-2-methylhexadec-5-en-3-ol
CID 101378954
1,1-dibromotridec-1-ene
CID 14681915
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
tricos-1-ene-1,1-diamine
CID 141373485

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol?
The IUPAC name of (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol (CID 134873313) is (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol.
What is the SMILES notation for (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol?
The canonical SMILES for (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol is CCCCCC/C=C(\S)[Se]CC(C)C.
What is the InChIKey of (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol?
The InChIKey is BXXWVADMZKZTCA-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H24SSe/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h9,11,13H,4-8,10H2,1-3H3/b12-9+.
What are the key properties of (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol?
(E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol has a molecular weight of 279.35 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylpropylselanyl)oct-1-ene-1-thiol is sourced from PubChem (CID 134873313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).