1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone

C12H22O3SSe — CID 10711157

IUPAC1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone
SMILESCCCCSC(=[Se])CC(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O3SSe/c1-4-5-6-16-11(17)7-9(13)10-8-14-12(2,3)15-10/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeySMPMENUISGMQGV-QVDQXJPCSA-N
MW325.33 g/mol
LogP1.72
Rot. Bonds7

About 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone

1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone (PubChem CID 10711157) has the molecular formula C12H22O3SSe and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone
PubChem CID10711157
Molecular FormulaC12H22O3SSe
Molecular Weight325.33 g/mol
Exact Mass326.05
IUPAC Name1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone
SMILESCCCCSC(=[Se])CC(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O3SSe/c1-4-5-6-16-11(17)7-9(13)10-8-14-12(2,3)15-10/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeySMPMENUISGMQGV-QVDQXJPCSA-N
XLogP1.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone?
The IUPAC name of 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone (CID 10711157) is 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone.
What is the SMILES notation for 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone?
The canonical SMILES for 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone is CCCCSC(=[Se])CC(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone?
The InChIKey is SMPMENUISGMQGV-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22O3SSe/c1-4-5-6-16-11(17)7-9(13)10-8-14-12(2,3)15-10/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone?
1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone has a molecular weight of 325.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropane-1-selone is sourced from PubChem (CID 10711157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).