butan-2-ylsulfanylcyclohexane

C10H20S — CID 588508

IUPACbutan-2-ylsulfanylcyclohexane
SMILESCCC(C)SC1CCCCC1
InChIInChI=1S/C10H20S/c1-3-9(2)11-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyBPQBIKVCRYZWCT-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.85
Rot. Bonds3

About butan-2-ylsulfanylcyclohexane

butan-2-ylsulfanylcyclohexane (PubChem CID 588508) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is butan-2-ylsulfanylcyclohexane.

Molecular Properties

Compound Namebutan-2-ylsulfanylcyclohexane
PubChem CID588508
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Namebutan-2-ylsulfanylcyclohexane
SMILESCCC(C)SC1CCCCC1
InChIInChI=1S/C10H20S/c1-3-9(2)11-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyBPQBIKVCRYZWCT-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 butan-2-ylsulfanylcyclohexane?
The IUPAC name of butan-2-ylsulfanylcyclohexane (CID 588508) is butan-2-ylsulfanylcyclohexane.
What is the SMILES notation for butan-2-ylsulfanylcyclohexane?
The canonical SMILES for butan-2-ylsulfanylcyclohexane is CCC(C)SC1CCCCC1.
What is the InChIKey of butan-2-ylsulfanylcyclohexane?
The InChIKey is BPQBIKVCRYZWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-3-9(2)11-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of butan-2-ylsulfanylcyclohexane?
butan-2-ylsulfanylcyclohexane has a molecular weight of 172.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylsulfanylcyclohexane is sourced from PubChem (CID 588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).