4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene

C12H22OS — CID 134297806

IUPAC4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene
SMILESC=C(CCSC(=C)CC)OCCCC
InChIInChI=1S/C12H22OS/c1-5-7-9-13-11(3)8-10-14-12(4)6-2/h3-10H2,1-2H3
InChIKeyNWBOLKDOXLJPHJ-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.36
Rot. Bonds9

About 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene

4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene (PubChem CID 134297806) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene.

Molecular Properties

Compound Name4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene
PubChem CID134297806
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene
SMILESC=C(CCSC(=C)CC)OCCCC
InChIInChI=1S/C12H22OS/c1-5-7-9-13-11(3)8-10-14-12(4)6-2/h3-10H2,1-2H3
InChIKeyNWBOLKDOXLJPHJ-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene?
The IUPAC name of 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene (CID 134297806) is 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene.
What is the SMILES notation for 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene?
The canonical SMILES for 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene is C=C(CCSC(=C)CC)OCCCC.
What is the InChIKey of 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene?
The InChIKey is NWBOLKDOXLJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-7-9-13-11(3)8-10-14-12(4)6-2/h3-10H2,1-2H3.
What are the key properties of 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene?
4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene has a molecular weight of 214.37 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-ylsulfanyl-2-butoxybut-1-ene is sourced from PubChem (CID 134297806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).