butylsulfanylcyclohexane

C10H20S — CID 557554

IUPACbutylsulfanylcyclohexane
SMILESCCCCSC1CCCCC1
InChIInChI=1S/C10H20S/c1-2-3-9-11-10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKeyKQBUVDBNXZACHN-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.85
Rot. Bonds4

About butylsulfanylcyclohexane

butylsulfanylcyclohexane (PubChem CID 557554) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is butylsulfanylcyclohexane.

Molecular Properties

Compound Namebutylsulfanylcyclohexane
PubChem CID557554
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Namebutylsulfanylcyclohexane
SMILESCCCCSC1CCCCC1
InChIInChI=1S/C10H20S/c1-2-3-9-11-10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKeyKQBUVDBNXZACHN-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butylsulfanylcyclohexane?
The IUPAC name of butylsulfanylcyclohexane (CID 557554) is butylsulfanylcyclohexane.
What is the SMILES notation for butylsulfanylcyclohexane?
The canonical SMILES for butylsulfanylcyclohexane is CCCCSC1CCCCC1.
What is the InChIKey of butylsulfanylcyclohexane?
The InChIKey is KQBUVDBNXZACHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-2-3-9-11-10-7-5-4-6-8-10/h10H,2-9H2,1H3.
What are the key properties of butylsulfanylcyclohexane?
butylsulfanylcyclohexane has a molecular weight of 172.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylcyclohexane is sourced from PubChem (CID 557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).