3,4-dimethylheptane-2,2,3-trithiol

C9H20S3 — CID 166664706

IUPAC3,4-dimethylheptane-2,2,3-trithiol
SMILESCCCC(C)C(C)(S)C(C)(S)S
InChIInChI=1S/C9H20S3/c1-5-6-7(2)8(3,10)9(4,11)12/h7,10-12H,5-6H2,1-4H3
InChIKeySYHHOIPFUJMLFA-UHFFFAOYSA-N
MW224.46 g/mol
LogP3.69
Rot. Bonds4

About 3,4-dimethylheptane-2,2,3-trithiol

3,4-dimethylheptane-2,2,3-trithiol (PubChem CID 166664706) has the molecular formula C9H20S3 and a molecular weight of 224.46 g/mol. Its IUPAC name is 3,4-dimethylheptane-2,2,3-trithiol.

Molecular Properties

Compound Name3,4-dimethylheptane-2,2,3-trithiol
PubChem CID166664706
Molecular FormulaC9H20S3
Molecular Weight224.46 g/mol
Exact Mass224.07
IUPAC Name3,4-dimethylheptane-2,2,3-trithiol
SMILESCCCC(C)C(C)(S)C(C)(S)S
InChIInChI=1S/C9H20S3/c1-5-6-7(2)8(3,10)9(4,11)12/h7,10-12H,5-6H2,1-4H3
InChIKeySYHHOIPFUJMLFA-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Tert-dodecanethiol
CID 32793
2-Ethylhexanethiol
CID 110968
2,3,4,6,6-Pentamethyl-2-heptanethiol
CID 59850428
2,3,4,6,6-Pentamethyl-3-heptanethiol
CID 59850429
2,4,6-Trimethylnonane-4-thiol
CID 3018969
4-Ethylheptane-4-thiol
CID 12550507
3-Methylheptane-3-thiol
CID 20372960
2,3,4-Trimethylpentane-3-thiol
CID 85800062
2,4-Dimethylhexane-2-thiol
CID 123774168
2,6-Dimethyloctane-2,6-dithiol
CID 21908837
2,4-Dimethylhexane-1,6-dithiol
CID 129801899
2,5-Dimethyldodecane-5-thiol
CID 170847864

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylheptane-2,2,3-trithiol?
The IUPAC name of 3,4-dimethylheptane-2,2,3-trithiol (CID 166664706) is 3,4-dimethylheptane-2,2,3-trithiol.
What is the SMILES notation for 3,4-dimethylheptane-2,2,3-trithiol?
The canonical SMILES for 3,4-dimethylheptane-2,2,3-trithiol is CCCC(C)C(C)(S)C(C)(S)S.
What is the InChIKey of 3,4-dimethylheptane-2,2,3-trithiol?
The InChIKey is SYHHOIPFUJMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S3/c1-5-6-7(2)8(3,10)9(4,11)12/h7,10-12H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethylheptane-2,2,3-trithiol?
3,4-dimethylheptane-2,2,3-trithiol has a molecular weight of 224.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylheptane-2,2,3-trithiol is sourced from PubChem (CID 166664706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).