5-hydroxysulfanyl-5-methylnona-3,6-diene

C10H18OS — CID 174165430

IUPAC5-hydroxysulfanyl-5-methylnona-3,6-diene
SMILESCCC=CC(C)(C=CCC)SO
InChIInChI=1S/C10H18OS/c1-4-6-8-10(3,12-11)9-7-5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyFAKHKRJYHBUJAU-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.88
Rot. Bonds5

About 5-hydroxysulfanyl-5-methylnona-3,6-diene

5-hydroxysulfanyl-5-methylnona-3,6-diene (PubChem CID 174165430) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-hydroxysulfanyl-5-methylnona-3,6-diene.

Molecular Properties

Compound Name5-hydroxysulfanyl-5-methylnona-3,6-diene
PubChem CID174165430
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name5-hydroxysulfanyl-5-methylnona-3,6-diene
SMILESCCC=CC(C)(C=CCC)SO
InChIInChI=1S/C10H18OS/c1-4-6-8-10(3,12-11)9-7-5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyFAKHKRJYHBUJAU-UHFFFAOYSA-N
XLogP3.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxysulfanyl-5-methylnona-3,6-diene?
The IUPAC name of 5-hydroxysulfanyl-5-methylnona-3,6-diene (CID 174165430) is 5-hydroxysulfanyl-5-methylnona-3,6-diene.
What is the SMILES notation for 5-hydroxysulfanyl-5-methylnona-3,6-diene?
The canonical SMILES for 5-hydroxysulfanyl-5-methylnona-3,6-diene is CCC=CC(C)(C=CCC)SO.
What is the InChIKey of 5-hydroxysulfanyl-5-methylnona-3,6-diene?
The InChIKey is FAKHKRJYHBUJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-8-10(3,12-11)9-7-5-2/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 5-hydroxysulfanyl-5-methylnona-3,6-diene?
5-hydroxysulfanyl-5-methylnona-3,6-diene has a molecular weight of 186.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxysulfanyl-5-methylnona-3,6-diene is sourced from PubChem (CID 174165430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).