2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H23NO5S — CID 107704635

IUPAC2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCCCCCO
InChIInChI=1S/C12H23NO5S/c14-7-4-2-1-3-5-13-6-8-19(17,18)10-11(13)9-12(15)16/h11,14H,1-10H2,(H,15,16)
InChIKeyZYSALTSZUXKDIK-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.11
Rot. Bonds8

About 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 107704635) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID107704635
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCCCCCO
InChIInChI=1S/C12H23NO5S/c14-7-4-2-1-3-5-13-6-8-19(17,18)10-11(13)9-12(15)16/h11,14H,1-10H2,(H,15,16)
InChIKeyZYSALTSZUXKDIK-UHFFFAOYSA-N
XLogP0.11
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010
2-[4-(3-methylsulfonylpropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519522
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520702
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519546
2-(4-but-2-ynyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid
CID 80519473
2-[4-[2-(diethylamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519368
2-[4-(3-amino-2-methyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519466
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 107704635) is 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1CCCCCCO.
What is the InChIKey of 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ZYSALTSZUXKDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c14-7-4-2-1-3-5-13-6-8-19(17,18)10-11(13)9-12(15)16/h11,14H,1-10H2,(H,15,16).
What are the key properties of 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 293.38 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-hydroxyhexyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 107704635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).