1-butylsulfanyl-2-methylpent-4-ene-1-selone

C10H18SSe — CID 134893977

IUPAC1-butylsulfanyl-2-methylpent-4-ene-1-selone
SMILESC=CCC(C)C(=[Se])SCCCC
InChIInChI=1S/C10H18SSe/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyYKGRQENUIKFSAM-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.03
Rot. Bonds7

About 1-butylsulfanyl-2-methylpent-4-ene-1-selone

1-butylsulfanyl-2-methylpent-4-ene-1-selone (PubChem CID 134893977) has the molecular formula C10H18SSe and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-butylsulfanyl-2-methylpent-4-ene-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-2-methylpent-4-ene-1-selone
PubChem CID134893977
Molecular FormulaC10H18SSe
Molecular Weight249.28 g/mol
Exact Mass250.03
IUPAC Name1-butylsulfanyl-2-methylpent-4-ene-1-selone
SMILESC=CCC(C)C(=[Se])SCCCC
InChIInChI=1S/C10H18SSe/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyYKGRQENUIKFSAM-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butylsulfanyl-2-methylpent-4-ene-1-selone 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-Butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
CID 5325632
InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
6-Tert-butylsulfanylhex-1-ene
CID 12385582
Allyl (3-methylbutyl) sulfide
CID 534495
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
5-Tert-butylsulfanylpent-1-ene
CID 12385581
3,3-Dimethyl-4-[(propan-2-yl)sulfanyl]hexa-1,5-diene
CID 13263818
(2-Methylbutyl)allyl sulfide
CID 13315726
4-[Butylsulfanyl(methylselanyl)methylidene]hepta-1,6-diene
CID 15427338
4-[Butylsulfanyl(ethylselanyl)methylidene]hepta-1,6-diene
CID 101995496
4-[Butylsulfanyl(propan-2-ylselanyl)methylidene]hepta-1,6-diene
CID 134923250

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-methylpent-4-ene-1-selone?
The IUPAC name of 1-butylsulfanyl-2-methylpent-4-ene-1-selone (CID 134893977) is 1-butylsulfanyl-2-methylpent-4-ene-1-selone.
What is the SMILES notation for 1-butylsulfanyl-2-methylpent-4-ene-1-selone?
The canonical SMILES for 1-butylsulfanyl-2-methylpent-4-ene-1-selone is C=CCC(C)C(=[Se])SCCCC.
What is the InChIKey of 1-butylsulfanyl-2-methylpent-4-ene-1-selone?
The InChIKey is YKGRQENUIKFSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18SSe/c1-4-6-8-11-10(12)9(3)7-5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 1-butylsulfanyl-2-methylpent-4-ene-1-selone?
1-butylsulfanyl-2-methylpent-4-ene-1-selone has a molecular weight of 249.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-methylpent-4-ene-1-selone is sourced from PubChem (CID 134893977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).