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

C12H21NO5S — CID 80519404

IUPAC2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C1CCCCC1O
InChIInChI=1S/C12H21NO5S/c14-11-4-2-1-3-10(11)13-5-6-19(17,18)8-9(13)7-12(15)16/h9-11,14H,1-8H2,(H,15,16)
InChIKeyNSPAUUVLROIULO-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.14
Rot. Bonds3

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

2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519404) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519404
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C1CCCCC1O
InChIInChI=1S/C12H21NO5S/c14-11-4-2-1-3-10(11)13-5-6-19(17,18)8-9(13)7-12(15)16/h9-11,14H,1-8H2,(H,15,16)
InChIKeyNSPAUUVLROIULO-UHFFFAOYSA-N
XLogP-0.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519404) is 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C1CCCCC1O.
What is the InChIKey of 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is NSPAUUVLROIULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c14-11-4-2-1-3-10(11)13-5-6-19(17,18)8-9(13)7-12(15)16/h9-11,14H,1-8H2,(H,15,16).
What are the key properties of 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxycyclohexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).