(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol

C9H19NO3S — CID 154680399

IUPAC(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-8(2)9(7-11)10-3-5-14(12,13)6-4-10/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyYWCZHXUMNQARMQ-SECBINFHSA-N
MW221.32 g/mol
LogP-0.27
Rot. Bonds3

About (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol

(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol (PubChem CID 154680399) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol
PubChem CID154680399
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-8(2)9(7-11)10-3-5-14(12,13)6-4-10/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyYWCZHXUMNQARMQ-SECBINFHSA-N
XLogP-0.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol (CID 154680399) is (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol is CC(C)[C@@H](CO)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol?
The InChIKey is YWCZHXUMNQARMQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-8(2)9(7-11)10-3-5-14(12,13)6-4-10/h8-9,11H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol?
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol has a molecular weight of 221.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 154680399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).