1-butylsulfanylhept-2-yn-4-ol

C11H20OS — CID 24797131

IUPAC1-butylsulfanylhept-2-yn-4-ol
SMILESCCCCSCC#CC(O)CCC
InChIInChI=1S/C11H20OS/c1-3-5-9-13-10-6-8-11(12)7-4-2/h11-12H,3-5,7,9-10H2,1-2H3
InChIKeyDLXVTZQMGLRLDK-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.68
Rot. Bonds6

About 1-butylsulfanylhept-2-yn-4-ol

1-butylsulfanylhept-2-yn-4-ol (PubChem CID 24797131) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-butylsulfanylhept-2-yn-4-ol.

Molecular Properties

Compound Name1-butylsulfanylhept-2-yn-4-ol
PubChem CID24797131
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name1-butylsulfanylhept-2-yn-4-ol
SMILESCCCCSCC#CC(O)CCC
InChIInChI=1S/C11H20OS/c1-3-5-9-13-10-6-8-11(12)7-4-2/h11-12H,3-5,7,9-10H2,1-2H3
InChIKeyDLXVTZQMGLRLDK-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylhept-2-yn-4-ol?
The IUPAC name of 1-butylsulfanylhept-2-yn-4-ol (CID 24797131) is 1-butylsulfanylhept-2-yn-4-ol.
What is the SMILES notation for 1-butylsulfanylhept-2-yn-4-ol?
The canonical SMILES for 1-butylsulfanylhept-2-yn-4-ol is CCCCSCC#CC(O)CCC.
What is the InChIKey of 1-butylsulfanylhept-2-yn-4-ol?
The InChIKey is DLXVTZQMGLRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-5-9-13-10-6-8-11(12)7-4-2/h11-12H,3-5,7,9-10H2,1-2H3.
What are the key properties of 1-butylsulfanylhept-2-yn-4-ol?
1-butylsulfanylhept-2-yn-4-ol has a molecular weight of 200.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylhept-2-yn-4-ol is sourced from PubChem (CID 24797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).