2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol

C10H21NO2S — CID 130663014

IUPAC2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(C)(O)CN1CCCS(=O)CC1
InChIInChI=1S/C10H21NO2S/c1-3-10(2,12)9-11-5-4-7-14(13)8-6-11/h12H,3-9H2,1-2H3
InChIKeyZEDRLGZGOJQLFP-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.60
Rot. Bonds3

About 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol

2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol (PubChem CID 130663014) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol
PubChem CID130663014
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(C)(O)CN1CCCS(=O)CC1
InChIInChI=1S/C10H21NO2S/c1-3-10(2,12)9-11-5-4-7-14(13)8-6-11/h12H,3-9H2,1-2H3
InChIKeyZEDRLGZGOJQLFP-UHFFFAOYSA-N
XLogP0.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol?
The IUPAC name of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol (CID 130663014) is 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol?
The canonical SMILES for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol is CCC(C)(O)CN1CCCS(=O)CC1.
What is the InChIKey of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol?
The InChIKey is ZEDRLGZGOJQLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-10(2,12)9-11-5-4-7-14(13)8-6-11/h12H,3-9H2,1-2H3.
What are the key properties of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol?
2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol has a molecular weight of 219.35 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)butan-2-ol is sourced from PubChem (CID 130663014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).