(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone

C11H20OSSe — CID 10612695

IUPAC(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone
SMILESC=CC[C@H](C(=[Se])SCCCC)[C@@H](C)O
InChIInChI=1S/C11H20OSSe/c1-4-6-8-13-11(14)10(7-5-2)9(3)12/h5,9-10,12H,2,4,6-8H2,1,3H3/t9-,10+/m1/s1
InChIKeyQPKYYLOAXRZYBK-ZJUUUORDSA-N
MW279.31 g/mol
LogP2.39
Rot. Bonds8

About (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone

(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone (PubChem CID 10612695) has the molecular formula C11H20OSSe and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone.

Molecular Properties

Compound Name(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone
PubChem CID10612695
Molecular FormulaC11H20OSSe
Molecular Weight279.31 g/mol
Exact Mass280.04
IUPAC Name(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone
SMILESC=CC[C@H](C(=[Se])SCCCC)[C@@H](C)O
InChIInChI=1S/C11H20OSSe/c1-4-6-8-13-11(14)10(7-5-2)9(3)12/h5,9-10,12H,2,4,6-8H2,1,3H3/t9-,10+/m1/s1
InChIKeyQPKYYLOAXRZYBK-ZJUUUORDSA-N
XLogP2.39
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 ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone?
The IUPAC name of (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone (CID 10612695) is (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone.
What is the SMILES notation for (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone?
The canonical SMILES for (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone is C=CC[C@H](C(=[Se])SCCCC)[C@@H](C)O.
What is the InChIKey of (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone?
The InChIKey is QPKYYLOAXRZYBK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20OSSe/c1-4-6-8-13-11(14)10(7-5-2)9(3)12/h5,9-10,12H,2,4,6-8H2,1,3H3/t9-,10+/m1/s1.
What are the key properties of (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone?
(2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone has a molecular weight of 279.31 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butylsulfanyl-2-[(1R)-1-hydroxyethyl]pent-4-ene-1-selone is sourced from PubChem (CID 10612695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).