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

C15H26O3SSe — CID 10713866

IUPAC1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone
SMILESC=CCC(C(=[Se])SCCCC)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H26O3SSe/c1-5-7-9-19-14(20)11(8-6-2)13(16)12-10-17-15(3,4)18-12/h6,11-13,16H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m1/s1
InChIKeyBCEDSXFYGZRAIC-OTTFEQOBSA-N
MW365.40 g/mol
LogP2.52
Rot. Bonds9

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

1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone (PubChem CID 10713866) has the molecular formula C15H26O3SSe and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone.

Molecular Properties

Compound Name1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone
PubChem CID10713866
Molecular FormulaC15H26O3SSe
Molecular Weight365.40 g/mol
Exact Mass366.08
IUPAC Name1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone
SMILESC=CCC(C(=[Se])SCCCC)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H26O3SSe/c1-5-7-9-19-14(20)11(8-6-2)13(16)12-10-17-15(3,4)18-12/h6,11-13,16H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m1/s1
InChIKeyBCEDSXFYGZRAIC-OTTFEQOBSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone with MolForge

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Related Compounds

(2R)-1-butylsulfanyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropane-1-selone
CID 100969108
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-tributylstannylmethanol
CID 11166077
(1S)-1-[(4R,5S)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]but-3-en-1-ol
CID 10753586
(1R)-1-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 102402641
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
CID 59026932
(4S)-4-[(2S)-hex-5-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 135021066

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone?
The IUPAC name of 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone (CID 10713866) is 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone.
What is the SMILES notation for 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone?
The canonical SMILES for 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone is C=CCC(C(=[Se])SCCCC)C(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone?
The InChIKey is BCEDSXFYGZRAIC-OTTFEQOBSA-N. The full InChI is InChI=1S/C15H26O3SSe/c1-5-7-9-19-14(20)11(8-6-2)13(16)12-10-17-15(3,4)18-12/h6,11-13,16H,2,5,7-10H2,1,3-4H3/t11?,12-,13?/m1/s1.
What are the key properties of 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone?
1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone has a molecular weight of 365.40 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pent-4-ene-1-selone is sourced from PubChem (CID 10713866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).