4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol

C10H21NO3S — CID 103734400

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H21NO3S/c1-10(2,12)4-6-11-5-3-8-15(13,14)9-7-11/h12H,3-9H2,1-2H3
InChIKeyTYDKIYJVRWWQOU-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.27
Rot. Bonds3

About 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol

4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (PubChem CID 103734400) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
PubChem CID103734400
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCC(C)(O)CCN1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H21NO3S/c1-10(2,12)4-6-11-5-3-8-15(13,14)9-7-11/h12H,3-9H2,1-2H3
InChIKeyTYDKIYJVRWWQOU-UHFFFAOYSA-N
XLogP0.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (CID 103734400) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is CC(C)(O)CCN1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The InChIKey is TYDKIYJVRWWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,12)4-6-11-5-3-8-15(13,14)9-7-11/h12H,3-9H2,1-2H3.
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol has a molecular weight of 235.35 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 4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 103734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).