tert-butylsulfanylcyclohexane

C10H20S — CID 546037

IUPACtert-butylsulfanylcyclohexane
SMILESCC(C)(C)SC1CCCCC1
InChIInChI=1S/C10H20S/c1-10(2,3)11-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyZNPQTUSPUQIGNA-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.85
Rot. Bonds1

About tert-butylsulfanylcyclohexane

tert-butylsulfanylcyclohexane (PubChem CID 546037) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is tert-butylsulfanylcyclohexane.

Molecular Properties

Compound Nametert-butylsulfanylcyclohexane
PubChem CID546037
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Nametert-butylsulfanylcyclohexane
SMILESCC(C)(C)SC1CCCCC1
InChIInChI=1S/C10H20S/c1-10(2,3)11-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyZNPQTUSPUQIGNA-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylcyclohexane?
The IUPAC name of tert-butylsulfanylcyclohexane (CID 546037) is tert-butylsulfanylcyclohexane.
What is the SMILES notation for tert-butylsulfanylcyclohexane?
The canonical SMILES for tert-butylsulfanylcyclohexane is CC(C)(C)SC1CCCCC1.
What is the InChIKey of tert-butylsulfanylcyclohexane?
The InChIKey is ZNPQTUSPUQIGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-10(2,3)11-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3.
What are the key properties of tert-butylsulfanylcyclohexane?
tert-butylsulfanylcyclohexane has a molecular weight of 172.34 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylcyclohexane is sourced from PubChem (CID 546037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).