2-butylsulfanyl-3-methylbutane

C9H20S — CID 525366

IUPAC2-butylsulfanyl-3-methylbutane
SMILESCCCCSC(C)C(C)C
InChIInChI=1S/C9H20S/c1-5-6-7-10-9(4)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyCZKUFTNGZKIOPM-UHFFFAOYSA-N
MW160.33 g/mol
LogP3.56
Rot. Bonds5

About 2-butylsulfanyl-3-methylbutane

2-butylsulfanyl-3-methylbutane (PubChem CID 525366) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylbutane.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylbutane
PubChem CID525366
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Name2-butylsulfanyl-3-methylbutane
SMILESCCCCSC(C)C(C)C
InChIInChI=1S/C9H20S/c1-5-6-7-10-9(4)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyCZKUFTNGZKIOPM-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 53.56
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 2-butylsulfanyl-3-methylbutane?
The IUPAC name of 2-butylsulfanyl-3-methylbutane (CID 525366) is 2-butylsulfanyl-3-methylbutane.
What is the SMILES notation for 2-butylsulfanyl-3-methylbutane?
The canonical SMILES for 2-butylsulfanyl-3-methylbutane is CCCCSC(C)C(C)C.
What is the InChIKey of 2-butylsulfanyl-3-methylbutane?
The InChIKey is CZKUFTNGZKIOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S/c1-5-6-7-10-9(4)8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-butylsulfanyl-3-methylbutane?
2-butylsulfanyl-3-methylbutane has a molecular weight of 160.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylbutane is sourced from PubChem (CID 525366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).