2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H19NO6S2 — CID 80519522

IUPAC2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCS(=O)(=O)CCCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)5-2-3-11-4-6-19(16,17)8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyCKDKSUOBNFRSDA-UHFFFAOYSA-N
MW313.40 g/mol
LogP-1.01
Rot. Bonds6

About 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519522) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519522
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCS(=O)(=O)CCCN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H19NO6S2/c1-18(14,15)5-2-3-11-4-6-19(16,17)8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13)
InChIKeyCKDKSUOBNFRSDA-UHFFFAOYSA-N
XLogP-1.01
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519522) is 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CS(=O)(=O)CCCN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is CKDKSUOBNFRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-18(14,15)5-2-3-11-4-6-19(16,17)8-9(11)7-10(12)13/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 313.40 g/mol, XLogP of -1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).