4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid

C11H17NO3S2 — CID 82901567

IUPAC4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1(C(=O)N2CCSCC2C(=O)O)CCCS1
InChIInChI=1S/C11H17NO3S2/c1-11(3-2-5-17-11)10(15)12-4-6-16-7-8(12)9(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyQDNWCSWICIQEHT-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.30
Rot. Bonds2

About 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901567) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82901567
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC1(C(=O)N2CCSCC2C(=O)O)CCCS1
InChIInChI=1S/C11H17NO3S2/c1-11(3-2-5-17-11)10(15)12-4-6-16-7-8(12)9(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyQDNWCSWICIQEHT-UHFFFAOYSA-N
XLogP1.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 82901567) is 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid is CC1(C(=O)N2CCSCC2C(=O)O)CCCS1.
What is the InChIKey of 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QDNWCSWICIQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-11(3-2-5-17-11)10(15)12-4-6-16-7-8(12)9(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylthiolane-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).