2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H17NO8S2 — CID 80516701

IUPAC2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H17NO8S2/c1-19-10(14)2-4-21(17,18)11-3-5-20(15,16)7-8(11)6-9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyGPWSZLRMHARADW-UHFFFAOYSA-N
MW343.38 g/mol
LogP-1.55
Rot. Bonds6

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

2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516701) has the molecular formula C10H17NO8S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516701
Molecular FormulaC10H17NO8S2
Molecular Weight343.38 g/mol
Exact Mass343.04
IUPAC Name2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H17NO8S2/c1-19-10(14)2-4-21(17,18)11-3-5-20(15,16)7-8(11)6-9(12)13/h8H,2-7H2,1H3,(H,12,13)
InChIKeyGPWSZLRMHARADW-UHFFFAOYSA-N
XLogP-1.55
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516701) is 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is COC(=O)CCS(=O)(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is GPWSZLRMHARADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO8S2/c1-19-10(14)2-4-21(17,18)11-3-5-20(15,16)7-8(11)6-9(12)13/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of -1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-oxopropyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).