3-methyl-8-methylsulfanyloct-1-yne

C10H18S — CID 87187877

IUPAC3-methyl-8-methylsulfanyloct-1-yne
SMILESC#CC(C)CCCCCSC
InChIInChI=1S/C10H18S/c1-4-10(2)8-6-5-7-9-11-3/h1,10H,5-9H2,2-3H3
InChIKeyYBPHZZBQONTSJL-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.18
Rot. Bonds6

About 3-methyl-8-methylsulfanyloct-1-yne

3-methyl-8-methylsulfanyloct-1-yne (PubChem CID 87187877) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 3-methyl-8-methylsulfanyloct-1-yne.

Molecular Properties

Compound Name3-methyl-8-methylsulfanyloct-1-yne
PubChem CID87187877
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name3-methyl-8-methylsulfanyloct-1-yne
SMILESC#CC(C)CCCCCSC
InChIInChI=1S/C10H18S/c1-4-10(2)8-6-5-7-9-11-3/h1,10H,5-9H2,2-3H3
InChIKeyYBPHZZBQONTSJL-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-8-methylsulfanyloct-1-yne?
The IUPAC name of 3-methyl-8-methylsulfanyloct-1-yne (CID 87187877) is 3-methyl-8-methylsulfanyloct-1-yne.
What is the SMILES notation for 3-methyl-8-methylsulfanyloct-1-yne?
The canonical SMILES for 3-methyl-8-methylsulfanyloct-1-yne is C#CC(C)CCCCCSC.
What is the InChIKey of 3-methyl-8-methylsulfanyloct-1-yne?
The InChIKey is YBPHZZBQONTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-4-10(2)8-6-5-7-9-11-3/h1,10H,5-9H2,2-3H3.
What are the key properties of 3-methyl-8-methylsulfanyloct-1-yne?
3-methyl-8-methylsulfanyloct-1-yne has a molecular weight of 170.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-methylsulfanyloct-1-yne is sourced from PubChem (CID 87187877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).