[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol

C12H24O3S — CID 13275290

IUPAC[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
SMILESCCCCCSCCC1(C)OCC(CO)O1
InChIInChI=1S/C12H24O3S/c1-3-4-5-7-16-8-6-12(2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3
InChIKeyDBZGCDYCFRPZBA-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.42
Rot. Bonds8

About [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol

[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 13275290) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID13275290
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol
SMILESCCCCCSCCC1(C)OCC(CO)O1
InChIInChI=1S/C12H24O3S/c1-3-4-5-7-16-8-6-12(2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3
InChIKeyDBZGCDYCFRPZBA-UHFFFAOYSA-N
XLogP2.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol (CID 13275290) is [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol is CCCCCSCCC1(C)OCC(CO)O1.
What is the InChIKey of [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is DBZGCDYCFRPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-4-5-7-16-8-6-12(2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3.
What are the key properties of [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol?
[2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 248.39 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-pentylsulfanylethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 13275290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).