4-(methylsulfanylmethyl)azepane;hydrochloride

C8H18ClNS — CID 170910599

IUPAC4-(methylsulfanylmethyl)azepane;hydrochloride
SMILESCSCC1CCCNCC1.Cl
InChIInChI=1S/C8H17NS.ClH/c1-10-7-8-3-2-5-9-6-4-8;/h8-9H,2-7H2,1H3;1H
InChIKeyLIYNEXNMWQNRSC-UHFFFAOYSA-N
MW195.76 g/mol
LogP2.16
Rot. Bonds2

About 4-(methylsulfanylmethyl)azepane;hydrochloride

4-(methylsulfanylmethyl)azepane;hydrochloride (PubChem CID 170910599) has the molecular formula C8H18ClNS and a molecular weight of 195.76 g/mol. Its IUPAC name is 4-(methylsulfanylmethyl)azepane;hydrochloride.

Molecular Properties

Compound Name4-(methylsulfanylmethyl)azepane;hydrochloride
PubChem CID170910599
Molecular FormulaC8H18ClNS
Molecular Weight195.76 g/mol
Exact Mass195.08
IUPAC Name4-(methylsulfanylmethyl)azepane;hydrochloride
SMILESCSCC1CCCNCC1.Cl
InChIInChI=1S/C8H17NS.ClH/c1-10-7-8-3-2-5-9-6-4-8;/h8-9H,2-7H2,1H3;1H
InChIKeyLIYNEXNMWQNRSC-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.76
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfanylmethyl)azepane;hydrochloride?
The IUPAC name of 4-(methylsulfanylmethyl)azepane;hydrochloride (CID 170910599) is 4-(methylsulfanylmethyl)azepane;hydrochloride.
What is the SMILES notation for 4-(methylsulfanylmethyl)azepane;hydrochloride?
The canonical SMILES for 4-(methylsulfanylmethyl)azepane;hydrochloride is CSCC1CCCNCC1.Cl.
What is the InChIKey of 4-(methylsulfanylmethyl)azepane;hydrochloride?
The InChIKey is LIYNEXNMWQNRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS.ClH/c1-10-7-8-3-2-5-9-6-4-8;/h8-9H,2-7H2,1H3;1H.
What are the key properties of 4-(methylsulfanylmethyl)azepane;hydrochloride?
4-(methylsulfanylmethyl)azepane;hydrochloride has a molecular weight of 195.76 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfanylmethyl)azepane;hydrochloride is sourced from PubChem (CID 170910599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).