N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine

C14H27NOS — CID 113479760

IUPACN-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine
SMILESCC1(C)CCCC(NC2CCS(=O)CC2)CC1
InChIInChI=1S/C14H27NOS/c1-14(2)8-3-4-12(5-9-14)15-13-6-10-17(16)11-7-13/h12-13,15H,3-11H2,1-2H3
InChIKeyMOHGZRVYGCSGPH-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.85
Rot. Bonds2

About N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine

N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine (PubChem CID 113479760) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine
PubChem CID113479760
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC NameN-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine
SMILESCC1(C)CCCC(NC2CCS(=O)CC2)CC1
InChIInChI=1S/C14H27NOS/c1-14(2)8-3-4-12(5-9-14)15-13-6-10-17(16)11-7-13/h12-13,15H,3-11H2,1-2H3
InChIKeyMOHGZRVYGCSGPH-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine?
The IUPAC name of N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine (CID 113479760) is N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine?
The canonical SMILES for N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine is CC1(C)CCCC(NC2CCS(=O)CC2)CC1.
What is the InChIKey of N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine?
The InChIKey is MOHGZRVYGCSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-14(2)8-3-4-12(5-9-14)15-13-6-10-17(16)11-7-13/h12-13,15H,3-11H2,1-2H3.
What are the key properties of N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine?
N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine has a molecular weight of 257.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcycloheptyl)-1-oxothian-4-amine is sourced from PubChem (CID 113479760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).