4,4,5,5,7,8,8-heptamethylnonane-1-thiol

C16H34S — CID 23534912

IUPAC4,4,5,5,7,8,8-heptamethylnonane-1-thiol
SMILESCC(CC(C)(C)C(C)(C)CCCS)C(C)(C)C
InChIInChI=1S/C16H34S/c1-13(14(2,3)4)12-16(7,8)15(5,6)10-9-11-17/h13,17H,9-12H2,1-8H3
InChIKeyAOMDQISAVCYGTN-UHFFFAOYSA-N
MW258.51 g/mol
LogP5.82
Rot. Bonds6

About 4,4,5,5,7,8,8-heptamethylnonane-1-thiol

4,4,5,5,7,8,8-heptamethylnonane-1-thiol (PubChem CID 23534912) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 4,4,5,5,7,8,8-heptamethylnonane-1-thiol.

Molecular Properties

Compound Name4,4,5,5,7,8,8-heptamethylnonane-1-thiol
PubChem CID23534912
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name4,4,5,5,7,8,8-heptamethylnonane-1-thiol
SMILESCC(CC(C)(C)C(C)(C)CCCS)C(C)(C)C
InChIInChI=1S/C16H34S/c1-13(14(2,3)4)12-16(7,8)15(5,6)10-9-11-17/h13,17H,9-12H2,1-8H3
InChIKeyAOMDQISAVCYGTN-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,7,8,8-heptamethylnonane-1-thiol?
The IUPAC name of 4,4,5,5,7,8,8-heptamethylnonane-1-thiol (CID 23534912) is 4,4,5,5,7,8,8-heptamethylnonane-1-thiol.
What is the SMILES notation for 4,4,5,5,7,8,8-heptamethylnonane-1-thiol?
The canonical SMILES for 4,4,5,5,7,8,8-heptamethylnonane-1-thiol is CC(CC(C)(C)C(C)(C)CCCS)C(C)(C)C.
What is the InChIKey of 4,4,5,5,7,8,8-heptamethylnonane-1-thiol?
The InChIKey is AOMDQISAVCYGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-13(14(2,3)4)12-16(7,8)15(5,6)10-9-11-17/h13,17H,9-12H2,1-8H3.
What are the key properties of 4,4,5,5,7,8,8-heptamethylnonane-1-thiol?
4,4,5,5,7,8,8-heptamethylnonane-1-thiol has a molecular weight of 258.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,7,8,8-heptamethylnonane-1-thiol is sourced from PubChem (CID 23534912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).