3-methylnonane-3-thiol

C10H22S — CID 170848773

IUPAC3-methylnonane-3-thiol
SMILESCCCCCCC(C)(S)CC
InChIInChI=1S/C10H22S/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3
InChIKeyJLXOMDVSJRYUTF-UHFFFAOYSA-N
MW174.35 g/mol
LogP4.06
Rot. Bonds6

About 3-methylnonane-3-thiol

3-methylnonane-3-thiol (PubChem CID 170848773) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 3-methylnonane-3-thiol.

Molecular Properties

Compound Name3-methylnonane-3-thiol
PubChem CID170848773
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name3-methylnonane-3-thiol
SMILESCCCCCCC(C)(S)CC
InChIInChI=1S/C10H22S/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3
InChIKeyJLXOMDVSJRYUTF-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109
2-methyl-2-sulfanyldecanal
CID 154228508
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldecane
CID 545661
3-ethyl-3-methyldodecane
CID 56619966
3,3-dimethylpentadecane
CID 86034940
3,3-dimethyldodecane
CID 15930786
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
undecane-6,6-dithiol
CID 154290055
16,16,21,21-tetramethylhexatriacontane
CID 174880889

Frequently Asked Questions

What is the IUPAC name of 3-methylnonane-3-thiol?
The IUPAC name of 3-methylnonane-3-thiol (CID 170848773) is 3-methylnonane-3-thiol.
What is the SMILES notation for 3-methylnonane-3-thiol?
The canonical SMILES for 3-methylnonane-3-thiol is CCCCCCC(C)(S)CC.
What is the InChIKey of 3-methylnonane-3-thiol?
The InChIKey is JLXOMDVSJRYUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-4-6-7-8-9-10(3,11)5-2/h11H,4-9H2,1-3H3.
What are the key properties of 3-methylnonane-3-thiol?
3-methylnonane-3-thiol has a molecular weight of 174.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnonane-3-thiol is sourced from PubChem (CID 170848773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).