ethylsulfanylcycloheptane

C9H18S — CID 67666697

IUPACethylsulfanylcycloheptane
SMILESCCSC1CCCCCC1
InChIInChI=1S/C9H18S/c1-2-10-9-7-5-3-4-6-8-9/h9H,2-8H2,1H3
InChIKeyROXRBYVOLWVJBB-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.46
Rot. Bonds2

About ethylsulfanylcycloheptane

ethylsulfanylcycloheptane (PubChem CID 67666697) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is ethylsulfanylcycloheptane.

Molecular Properties

Compound Nameethylsulfanylcycloheptane
PubChem CID67666697
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Nameethylsulfanylcycloheptane
SMILESCCSC1CCCCCC1
InChIInChI=1S/C9H18S/c1-2-10-9-7-5-3-4-6-8-9/h9H,2-8H2,1H3
InChIKeyROXRBYVOLWVJBB-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcycloheptane?
The IUPAC name of ethylsulfanylcycloheptane (CID 67666697) is ethylsulfanylcycloheptane.
What is the SMILES notation for ethylsulfanylcycloheptane?
The canonical SMILES for ethylsulfanylcycloheptane is CCSC1CCCCCC1.
What is the InChIKey of ethylsulfanylcycloheptane?
The InChIKey is ROXRBYVOLWVJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-2-10-9-7-5-3-4-6-8-9/h9H,2-8H2,1H3.
What are the key properties of ethylsulfanylcycloheptane?
ethylsulfanylcycloheptane has a molecular weight of 158.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcycloheptane is sourced from PubChem (CID 67666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).