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

C12H22O3SSe — CID 100969108

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

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

(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone (PubChem CID 100969108) has the molecular formula C12H22O3SSe and a molecular weight of 325.33 g/mol. Its IUPAC name is (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone.

Molecular Properties

Compound Name(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone
PubChem CID100969108
Molecular FormulaC12H22O3SSe
Molecular Weight325.33 g/mol
Exact Mass326.05
IUPAC Name(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone
SMILESCCCCSC(=[Se])[C@H](O)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O3SSe/c1-4-5-6-16-11(17)10(13)7-9-8-14-12(2,3)15-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeySRVXWIUDCXQIIW-NXEZZACHSA-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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Related Compounds

1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone
CID 10713866
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-ol
CID 57409905
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropentan-3-one
CID 135010323
(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid
CID 174649690
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633

Frequently Asked Questions

What is the IUPAC name of (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone?
The IUPAC name of (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone (CID 100969108) is (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone.
What is the SMILES notation for (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone?
The canonical SMILES for (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone is CCCCSC(=[Se])[C@H](O)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone?
The InChIKey is SRVXWIUDCXQIIW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22O3SSe/c1-4-5-6-16-11(17)10(13)7-9-8-14-12(2,3)15-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone?
(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-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 (2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone is sourced from PubChem (CID 100969108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).