1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol

C12H25NO3S — CID 54905417

IUPAC1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)CCCNCC1(O)CCCCCC1
InChIInChI=1S/C12H25NO3S/c1-17(15,16)10-6-9-13-11-12(14)7-4-2-3-5-8-12/h13-14H,2-11H2,1H3
InChIKeyVSRYTLIRPLZRNX-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.10
Rot. Bonds6

About 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol

1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol (PubChem CID 54905417) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol
PubChem CID54905417
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)CCCNCC1(O)CCCCCC1
InChIInChI=1S/C12H25NO3S/c1-17(15,16)10-6-9-13-11-12(14)7-4-2-3-5-8-12/h13-14H,2-11H2,1H3
InChIKeyVSRYTLIRPLZRNX-UHFFFAOYSA-N
XLogP1.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol (CID 54905417) is 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol is CS(=O)(=O)CCCNCC1(O)CCCCCC1.
What is the InChIKey of 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol?
The InChIKey is VSRYTLIRPLZRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-17(15,16)10-6-9-13-11-12(14)7-4-2-3-5-8-12/h13-14H,2-11H2,1H3.
What are the key properties of 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol?
1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol has a molecular weight of 263.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfonylpropylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 54905417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).