5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol

C13H25NO3S — CID 114083733

IUPAC5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol
SMILESCC1(C)CCC(CN2CCCS(=O)(=O)CC2)C1O
InChIInChI=1S/C13H25NO3S/c1-13(2)5-4-11(12(13)15)10-14-6-3-8-18(16,17)9-7-14/h11-12,15H,3-10H2,1-2H3
InChIKeyKIMJTFJQKIAZKY-UHFFFAOYSA-N
MW275.41 g/mol
LogP0.90
Rot. Bonds2

About 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol

5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol (PubChem CID 114083733) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol
PubChem CID114083733
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol
SMILESCC1(C)CCC(CN2CCCS(=O)(=O)CC2)C1O
InChIInChI=1S/C13H25NO3S/c1-13(2)5-4-11(12(13)15)10-14-6-3-8-18(16,17)9-7-14/h11-12,15H,3-10H2,1-2H3
InChIKeyKIMJTFJQKIAZKY-UHFFFAOYSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol (CID 114083733) is 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol is CC1(C)CCC(CN2CCCS(=O)(=O)CC2)C1O.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol?
The InChIKey is KIMJTFJQKIAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(2)5-4-11(12(13)15)10-14-6-3-8-18(16,17)9-7-14/h11-12,15H,3-10H2,1-2H3.
What are the key properties of 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol?
5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol has a molecular weight of 275.41 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazepan-4-yl)methyl]-2,2-dimethylcyclopentan-1-ol is sourced from PubChem (CID 114083733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).