2-butylsulfanyl-3-methylbut-2-ene

C9H18S — CID 12705161

IUPAC2-butylsulfanyl-3-methylbut-2-ene
SMILESCCCCSC(C)=C(C)C
InChIInChI=1S/C9H18S/c1-5-6-7-10-9(4)8(2)3/h5-7H2,1-4H3
InChIKeyPWKSVRLQZDQQQY-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.83
Rot. Bonds4

About 2-butylsulfanyl-3-methylbut-2-ene

2-butylsulfanyl-3-methylbut-2-ene (PubChem CID 12705161) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 2-butylsulfanyl-3-methylbut-2-ene.

Molecular Properties

Compound Name2-butylsulfanyl-3-methylbut-2-ene
PubChem CID12705161
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name2-butylsulfanyl-3-methylbut-2-ene
SMILESCCCCSC(C)=C(C)C
InChIInChI=1S/C9H18S/c1-5-6-7-10-9(4)8(2)3/h5-7H2,1-4H3
InChIKeyPWKSVRLQZDQQQY-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.83
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-methylbut-2-ene?
The IUPAC name of 2-butylsulfanyl-3-methylbut-2-ene (CID 12705161) is 2-butylsulfanyl-3-methylbut-2-ene.
What is the SMILES notation for 2-butylsulfanyl-3-methylbut-2-ene?
The canonical SMILES for 2-butylsulfanyl-3-methylbut-2-ene is CCCCSC(C)=C(C)C.
What is the InChIKey of 2-butylsulfanyl-3-methylbut-2-ene?
The InChIKey is PWKSVRLQZDQQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-5-6-7-10-9(4)8(2)3/h5-7H2,1-4H3.
What are the key properties of 2-butylsulfanyl-3-methylbut-2-ene?
2-butylsulfanyl-3-methylbut-2-ene has a molecular weight of 158.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-methylbut-2-ene is sourced from PubChem (CID 12705161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).