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

C9H18OSSe — CID 10491081

IUPAC(Z)-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-CLFYSBASSA-N
MW253.27 g/mol
LogP2.49
Rot. Bonds6

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

(Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol (PubChem CID 10491081) has the molecular formula C9H18OSSe and a molecular weight of 253.27 g/mol. Its IUPAC name is (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol.

Molecular Properties

Compound Name(Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol
PubChem CID10491081
Molecular FormulaC9H18OSSe
Molecular Weight253.27 g/mol
Exact Mass254.02
IUPAC Name(Z)-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-CLFYSBASSA-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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Related Compounds

1-(1-Butylsulfanylethenylselanyl)but-3-en-2-ol
CID 11086671
[(Z)-1-butylsulfanyl-3-hydroxybut-1-enyl]selanyllithium
CID 134893847
(Z)-4-tert-butylsulfanylbut-3-en-2-ol
CID 15575908
(R,E)-4-(tert-butylthio)-3-buten-2-ol
CID 15575909
(2R)-4-tert-butylsulfanylbut-3-en-2-ol
CID 53785793
(E)-4-butylsulfanyl-4-methylsulfanylbut-3-en-2-ol
CID 21673584
(E)-1-butylsulfanyl-1-methylsulfanylpent-1-en-3-ol
CID 21673585
4,4-Bis(ethylsulfanyl)but-3-en-2-ol
CID 53260355
4-(tert-Butylsulfanyl)but-3-en-2-ol
CID 71413943
(E)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol
CID 100969099
1-(Methylsulfanyl)but-3-en-2-ol
CID 119096196
1-Butylsulfanylbut-3-en-2-ol
CID 130126361

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The IUPAC name of (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol (CID 10491081) is (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol.
What is the SMILES notation for (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The canonical SMILES for (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol is CCCCS/C(=C/C(C)O)[Se]C.
What is the InChIKey of (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
The InChIKey is WATYUTUMFBNXEB-CLFYSBASSA-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 (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol?
(Z)-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 (Z)-4-butylsulfanyl-4-methylselanylbut-3-en-2-ol is sourced from PubChem (CID 10491081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).