5,5-dimethyloctane-4-thiol

C10H22S — CID 175152485

IUPAC5,5-dimethyloctane-4-thiol
SMILESCCCC(S)C(C)(C)CCC
InChIInChI=1S/C10H22S/c1-5-7-9(11)10(3,4)8-6-2/h9,11H,5-8H2,1-4H3
InChIKeyQJAIMODPHKHLKA-UHFFFAOYSA-N
MW174.35 g/mol
LogP3.91
Rot. Bonds5

About 5,5-dimethyloctane-4-thiol

5,5-dimethyloctane-4-thiol (PubChem CID 175152485) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 5,5-dimethyloctane-4-thiol.

Molecular Properties

Compound Name5,5-dimethyloctane-4-thiol
PubChem CID175152485
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name5,5-dimethyloctane-4-thiol
SMILESCCCC(S)C(C)(C)CCC
InChIInChI=1S/C10H22S/c1-5-7-9(11)10(3,4)8-6-2/h9,11H,5-8H2,1-4H3
InChIKeyQJAIMODPHKHLKA-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylheptane-3-thiol
CID 174721074
4,4,6-trimethylnonane-5-thiol
CID 166952501
4,4-dimethylnonan-5-amine
CID 87513740
3-methyl-3-propylhexane-2-thiol
CID 123142515
heptane-4,4-dithiol
CID 154237484
heptane-4-thiol
CID 12627260
(6S)-3-methylnonane-3,6-dithiol
CID 139372647
4-methyl-1-tritiopentane;4,4,5-trimethyloctane
CID 173400294
4,4-dimethylheptane;methane;4-methylheptane
CID 159758574
3,4-diethyl-5,5-dimethyloctane
CID 57492543
2,4,5,5-tetramethyloctane
CID 19844451
3,3-dimethylhexane-1,2-diol
CID 54538112

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloctane-4-thiol?
The IUPAC name of 5,5-dimethyloctane-4-thiol (CID 175152485) is 5,5-dimethyloctane-4-thiol.
What is the SMILES notation for 5,5-dimethyloctane-4-thiol?
The canonical SMILES for 5,5-dimethyloctane-4-thiol is CCCC(S)C(C)(C)CCC.
What is the InChIKey of 5,5-dimethyloctane-4-thiol?
The InChIKey is QJAIMODPHKHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-7-9(11)10(3,4)8-6-2/h9,11H,5-8H2,1-4H3.
What are the key properties of 5,5-dimethyloctane-4-thiol?
5,5-dimethyloctane-4-thiol has a molecular weight of 174.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloctane-4-thiol is sourced from PubChem (CID 175152485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).