5,5-dimethylhexane-3-thiol

C8H18S — CID 23454501

IUPAC5,5-dimethylhexane-3-thiol
SMILESCCC(S)CC(C)(C)C
InChIInChI=1S/C8H18S/c1-5-7(9)6-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFTRUGCRLONDXME-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.13
Rot. Bonds2

About 5,5-dimethylhexane-3-thiol

5,5-dimethylhexane-3-thiol (PubChem CID 23454501) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 5,5-dimethylhexane-3-thiol.

Molecular Properties

Compound Name5,5-dimethylhexane-3-thiol
PubChem CID23454501
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name5,5-dimethylhexane-3-thiol
SMILESCCC(S)CC(C)(C)C
InChIInChI=1S/C8H18S/c1-5-7(9)6-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFTRUGCRLONDXME-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.13
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

5,7,7-trimethyl-4-propan-2-yloctane-3-thiol
CID 142722726
(4S)-4-fluoro-2,2-dimethylhexane
CID 134192582
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
6,6-dimethyloctane-3-thiol
CID 166858494
ethane;4-fluoro-2,2-dimethylhexane
CID 166536909
1,4-diamino-4-methylpentane-2-thiol
CID 174430378
3,7,9,9-tetramethyldecan-5-amine
CID 115846063
(1-Tert-butyl-3,3-dimethylbutyl)borane
CID 24972798
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
4-ethyl-2,2-dimethylhexane;peroxyformic acid
CID 175131115

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexane-3-thiol?
The IUPAC name of 5,5-dimethylhexane-3-thiol (CID 23454501) is 5,5-dimethylhexane-3-thiol.
What is the SMILES notation for 5,5-dimethylhexane-3-thiol?
The canonical SMILES for 5,5-dimethylhexane-3-thiol is CCC(S)CC(C)(C)C.
What is the InChIKey of 5,5-dimethylhexane-3-thiol?
The InChIKey is FTRUGCRLONDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-5-7(9)6-8(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 5,5-dimethylhexane-3-thiol?
5,5-dimethylhexane-3-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexane-3-thiol is sourced from PubChem (CID 23454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).