cycloheptyl(1,4-dithian-2-yl)methanamine

C12H23NS2 — CID 82932305

IUPACcycloheptyl(1,4-dithian-2-yl)methanamine
SMILESNC(C1CCCCCC1)C1CSCCS1
InChIInChI=1S/C12H23NS2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-12H,1-9,13H2
InChIKeyWQQPSZIZKQFXNX-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.13
Rot. Bonds2

About cycloheptyl(1,4-dithian-2-yl)methanamine

cycloheptyl(1,4-dithian-2-yl)methanamine (PubChem CID 82932305) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is cycloheptyl(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Namecycloheptyl(1,4-dithian-2-yl)methanamine
PubChem CID82932305
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Namecycloheptyl(1,4-dithian-2-yl)methanamine
SMILESNC(C1CCCCCC1)C1CSCCS1
InChIInChI=1S/C12H23NS2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-12H,1-9,13H2
InChIKeyWQQPSZIZKQFXNX-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl(1,4-dithian-2-yl)methanamine?
The IUPAC name of cycloheptyl(1,4-dithian-2-yl)methanamine (CID 82932305) is cycloheptyl(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for cycloheptyl(1,4-dithian-2-yl)methanamine?
The canonical SMILES for cycloheptyl(1,4-dithian-2-yl)methanamine is NC(C1CCCCCC1)C1CSCCS1.
What is the InChIKey of cycloheptyl(1,4-dithian-2-yl)methanamine?
The InChIKey is WQQPSZIZKQFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c13-12(11-9-14-7-8-15-11)10-5-3-1-2-4-6-10/h10-12H,1-9,13H2.
What are the key properties of cycloheptyl(1,4-dithian-2-yl)methanamine?
cycloheptyl(1,4-dithian-2-yl)methanamine has a molecular weight of 245.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 82932305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).