2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid

C14H27NO2S — CID 66420395

IUPAC2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CC(CC)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H27NO2S/c1-4-11(3)8-12(5-2)15-6-7-18-10-13(15)9-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyURPGCNOYSJAQRR-UHFFFAOYSA-N
MW273.44 g/mol
LogP3.09
Rot. Bonds7

About 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid

2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66420395) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66420395
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CC(CC)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H27NO2S/c1-4-11(3)8-12(5-2)15-6-7-18-10-13(15)9-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyURPGCNOYSJAQRR-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid (CID 66420395) is 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid is CCC(C)CC(CC)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is URPGCNOYSJAQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-4-11(3)8-12(5-2)15-6-7-18-10-13(15)9-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 273.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylheptan-3-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).