6-methyl-2-methylsulfanyloct-4-yne

C10H18S — CID 90957941

IUPAC6-methyl-2-methylsulfanyloct-4-yne
SMILESCCC(C)C#CCC(C)SC
InChIInChI=1S/C10H18S/c1-5-9(2)7-6-8-10(3)11-4/h9-10H,5,8H2,1-4H3
InChIKeyRVDXXQWKPYIAKQ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.18
Rot. Bonds3

About 6-methyl-2-methylsulfanyloct-4-yne

6-methyl-2-methylsulfanyloct-4-yne (PubChem CID 90957941) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyloct-4-yne.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyloct-4-yne
PubChem CID90957941
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name6-methyl-2-methylsulfanyloct-4-yne
SMILESCCC(C)C#CCC(C)SC
InChIInChI=1S/C10H18S/c1-5-9(2)7-6-8-10(3)11-4/h9-10H,5,8H2,1-4H3
InChIKeyRVDXXQWKPYIAKQ-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfanyloct-4-yne?
The IUPAC name of 6-methyl-2-methylsulfanyloct-4-yne (CID 90957941) is 6-methyl-2-methylsulfanyloct-4-yne.
What is the SMILES notation for 6-methyl-2-methylsulfanyloct-4-yne?
The canonical SMILES for 6-methyl-2-methylsulfanyloct-4-yne is CCC(C)C#CCC(C)SC.
What is the InChIKey of 6-methyl-2-methylsulfanyloct-4-yne?
The InChIKey is RVDXXQWKPYIAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-5-9(2)7-6-8-10(3)11-4/h9-10H,5,8H2,1-4H3.
What are the key properties of 6-methyl-2-methylsulfanyloct-4-yne?
6-methyl-2-methylsulfanyloct-4-yne has a molecular weight of 170.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyloct-4-yne is sourced from PubChem (CID 90957941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).