2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C14H27NO4S — CID 80520528

IUPAC2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCC(C)CC(CC)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C14H27NO4S/c1-4-11(3)8-12(5-2)15-6-7-20(18,19)10-13(15)9-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyTTYLWMFAQWENFR-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.77
Rot. Bonds7

About 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80520528) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80520528
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCC(C)CC(CC)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C14H27NO4S/c1-4-11(3)8-12(5-2)15-6-7-20(18,19)10-13(15)9-14(16)17/h11-13H,4-10H2,1-3H3,(H,16,17)
InChIKeyTTYLWMFAQWENFR-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80520528) is 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCC(C)CC(CC)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is TTYLWMFAQWENFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-4-11(3)8-12(5-2)15-6-7-20(18,19)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)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 305.44 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80520528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).