2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid

C16H34OS — CID 143571588

IUPAC2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
SMILESC=C(C)CCCC(C)C.CCC(C)(C)C.O=CS
InChIInChI=1S/C9H18.C6H14.CH2OS/c1-8(2)6-5-7-9(3)4;1-5-6(2,3)4;2-1-3/h9H,1,5-7H2,2-4H3;5H2,1-4H3;1H,(H,2,3)
InChIKeyYELOMCYEQZBUBZ-UHFFFAOYSA-N
MW274.51 g/mol
LogP5.94
Rot. Bonds4

About 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid

2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid (PubChem CID 143571588) has the molecular formula C16H34OS and a molecular weight of 274.51 g/mol. Its IUPAC name is 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid.

Molecular Properties

Compound Name2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
PubChem CID143571588
Molecular FormulaC16H34OS
Molecular Weight274.51 g/mol
Exact Mass274.23
IUPAC Name2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
SMILESC=C(C)CCCC(C)C.CCC(C)(C)C.O=CS
InChIInChI=1S/C9H18.C6H14.CH2OS/c1-8(2)6-5-7-9(3)4;1-5-6(2,3)4;2-1-3/h9H,1,5-7H2,2-4H3;5H2,1-4H3;1H,(H,2,3)
InChIKeyYELOMCYEQZBUBZ-UHFFFAOYSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid?
The IUPAC name of 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid (CID 143571588) is 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid.
What is the SMILES notation for 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid?
The canonical SMILES for 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid is C=C(C)CCCC(C)C.CCC(C)(C)C.O=CS.
What is the InChIKey of 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid?
The InChIKey is YELOMCYEQZBUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C6H14.CH2OS/c1-8(2)6-5-7-9(3)4;1-5-6(2,3)4;2-1-3/h9H,1,5-7H2,2-4H3;5H2,1-4H3;1H,(H,2,3).
What are the key properties of 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid?
2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid has a molecular weight of 274.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid is sourced from PubChem (CID 143571588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).