4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H27NO4S — CID 102631026

IUPAC4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC2CCCS(=O)(=O)C2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H27NO4S/c1-10-13(7-6-12(14(17)18)15(10,2)3)16-11-5-4-8-21(19,20)9-11/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyURNGZKHIZLAPNV-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.68
Rot. Bonds3

About 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102631026) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102631026
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC2CCCS(=O)(=O)C2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H27NO4S/c1-10-13(7-6-12(14(17)18)15(10,2)3)16-11-5-4-8-21(19,20)9-11/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyURNGZKHIZLAPNV-UHFFFAOYSA-N
XLogP1.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102631026) is 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC2CCCS(=O)(=O)C2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is URNGZKHIZLAPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-10-13(7-6-12(14(17)18)15(10,2)3)16-11-5-4-8-21(19,20)9-11/h10-13,16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 317.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102631026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).