1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol

C12H23NO3S — CID 60710478

IUPAC1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCC(NCC2(O)CCCCCC2)C1
InChIInChI=1S/C12H23NO3S/c14-12(6-3-1-2-4-7-12)10-13-11-5-8-17(15,16)9-11/h11,13-14H,1-10H2
InChIKeyLNSJZFMJNCYHPB-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.85
Rot. Bonds3

About 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol

1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 60710478) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol
PubChem CID60710478
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCC(NCC2(O)CCCCCC2)C1
InChIInChI=1S/C12H23NO3S/c14-12(6-3-1-2-4-7-12)10-13-11-5-8-17(15,16)9-11/h11,13-14H,1-10H2
InChIKeyLNSJZFMJNCYHPB-UHFFFAOYSA-N
XLogP0.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol (CID 60710478) is 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol is O=S1(=O)CCC(NCC2(O)CCCCCC2)C1.
What is the InChIKey of 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is LNSJZFMJNCYHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c14-12(6-3-1-2-4-7-12)10-13-11-5-8-17(15,16)9-11/h11,13-14H,1-10H2.
What are the key properties of 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol?
1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 261.39 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,1-dioxothiolan-3-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60710478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).