(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol

C9H18OSSe — CID 100969099

IUPAC(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol
SMILESCCCCS/C(=C\C(C)O)[Se]C
InChIInChI=1S/C9H18OSSe/c1-4-5-6-11-9(12-3)7-8(2)10/h7-8,10H,4-6H2,1-3H3/b9-7+
InChIKeyWATYUTUMFBNXEB-VQHVLOKHSA-N
MW253.27 g/mol
LogP2.49
Rot. Bonds6

About (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol

(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol (PubChem CID 100969099) has the molecular formula C9H18OSSe and a molecular weight of 253.27 g/mol. Its IUPAC name is (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol
PubChem CID100969099
Molecular FormulaC9H18OSSe
Molecular Weight253.27 g/mol
Exact Mass254.02
IUPAC Name(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol
SMILESCCCCS/C(=C\C(C)O)[Se]C
InChIInChI=1S/C9H18OSSe/c1-4-5-6-11-9(12-3)7-8(2)10/h7-8,10H,4-6H2,1-3H3/b9-7+
InChIKeyWATYUTUMFBNXEB-VQHVLOKHSA-N
XLogP2.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.49
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The IUPAC name of (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol (CID 100969099) is (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The canonical SMILES for (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol is CCCCS/C(=C\C(C)O)[Se]C.
What is the InChIKey of (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The InChIKey is WATYUTUMFBNXEB-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H18OSSe/c1-4-5-6-11-9(12-3)7-8(2)10/h7-8,10H,4-6H2,1-3H3/b9-7+.
What are the key properties of (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol has a molecular weight of 253.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol is sourced from PubChem (CID 100969099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).