2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid

C12H23NO3S2 — CID 91195514

IUPAC2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid
SMILESCN(C)C(CO)C(CCCC1CCSS1)C(=O)O
InChIInChI=1S/C12H23NO3S2/c1-13(2)11(8-14)10(12(15)16)5-3-4-9-6-7-17-18-9/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyMOOJTZMHPDVRFW-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.93
Rot. Bonds8

About 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid

2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid (PubChem CID 91195514) has the molecular formula C12H23NO3S2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid
PubChem CID91195514
Molecular FormulaC12H23NO3S2
Molecular Weight293.45 g/mol
Exact Mass293.11
IUPAC Name2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid
SMILESCN(C)C(CO)C(CCCC1CCSS1)C(=O)O
InChIInChI=1S/C12H23NO3S2/c1-13(2)11(8-14)10(12(15)16)5-3-4-9-6-7-17-18-9/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyMOOJTZMHPDVRFW-UHFFFAOYSA-N
XLogP1.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid?
The IUPAC name of 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid (CID 91195514) is 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid?
The canonical SMILES for 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid is CN(C)C(CO)C(CCCC1CCSS1)C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid?
The InChIKey is MOOJTZMHPDVRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S2/c1-13(2)11(8-14)10(12(15)16)5-3-4-9-6-7-17-18-9/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid?
2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid has a molecular weight of 293.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-2-hydroxyethyl]-5-(dithiolan-3-yl)pentanoic acid is sourced from PubChem (CID 91195514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).