1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol

C11H20OSSe — CID 134893867

IUPAC1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C[Se]C(=C)SCCCC
InChIInChI=1S/C11H20OSSe/c1-5-7-8-13-10(3)14-9-11(4,12)6-2/h6,12H,2-3,5,7-9H2,1,4H3
InChIKeyOCVMOXAXYIRKID-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.05
Rot. Bonds8

About 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol

1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol (PubChem CID 134893867) has the molecular formula C11H20OSSe and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol
PubChem CID134893867
Molecular FormulaC11H20OSSe
Molecular Weight279.31 g/mol
Exact Mass280.04
IUPAC Name1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C[Se]C(=C)SCCCC
InChIInChI=1S/C11H20OSSe/c1-5-7-8-13-10(3)14-9-11(4,12)6-2/h6,12H,2-3,5,7-9H2,1,4H3
InChIKeyOCVMOXAXYIRKID-UHFFFAOYSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
1-prop-1-en-2-ylsulfanylbutane
CID 88558402
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
3,7-dimethylocta-1,6-dien-3-ol;hexane
CID 135305503
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420
2-methyl-1-methylsulfanylbut-3-en-2-ol
CID 119098384
(E)-2-butylsulfanyl-1-chloro-3,3-dimethylbut-1-ene
CID 134933378
octadecyl prop-2-enedithioate
CID 15178433
S-butyl 2,2-dimethylpropanethioate
CID 12634487
3-tert-butyloct-1-en-3-ol
CID 101445482
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
1-bromo-2-methylbut-3-en-2-ol
CID 551234

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol?
The IUPAC name of 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol (CID 134893867) is 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol is C=CC(C)(O)C[Se]C(=C)SCCCC.
What is the InChIKey of 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol?
The InChIKey is OCVMOXAXYIRKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OSSe/c1-5-7-8-13-10(3)14-9-11(4,12)6-2/h6,12H,2-3,5,7-9H2,1,4H3.
What are the key properties of 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol?
1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol has a molecular weight of 279.31 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfanylethenylselanyl)-2-methylbut-3-en-2-ol is sourced from PubChem (CID 134893867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).