3-methyl-5-pentyldithiolane

C9H18S2 — CID 163183959

IUPAC3-methyl-5-pentyldithiolane
SMILESCCCCCC1CC(C)SS1
InChIInChI=1S/C9H18S2/c1-3-4-5-6-9-7-8(2)10-11-9/h8-9H,3-7H2,1-2H3
InChIKeyWBKKKFBRCOUSQW-UHFFFAOYSA-N
MW190.38 g/mol
LogP4.11
Rot. Bonds4

About 3-methyl-5-pentyldithiolane

3-methyl-5-pentyldithiolane (PubChem CID 163183959) has the molecular formula C9H18S2 and a molecular weight of 190.38 g/mol. Its IUPAC name is 3-methyl-5-pentyldithiolane.

Molecular Properties

Compound Name3-methyl-5-pentyldithiolane
PubChem CID163183959
Molecular FormulaC9H18S2
Molecular Weight190.38 g/mol
Exact Mass190.08
IUPAC Name3-methyl-5-pentyldithiolane
SMILESCCCCCC1CC(C)SS1
InChIInChI=1S/C9H18S2/c1-3-4-5-6-9-7-8(2)10-11-9/h8-9H,3-7H2,1-2H3
InChIKeyWBKKKFBRCOUSQW-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentadecylcyclopropane
CID 54385825
1-hexyl-2-undecylcyclopropane
CID 58049498
1,2-dioctylcyclopropane
CID 21337627
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
3-dodecyldithiolane
CID 89268246
2-nonylthietane
CID 21487379
1-methyl-2-[6-(2-tetradecylcyclopropyl)hexyl]cyclopropane
CID 123959869
1-propyl-2-undecylcyclopropane
CID 123636027
1,3-dimethyl-2-pentylcyclobutane
CID 91222798
2-methyl-4-pentylcyclobutan-1-amine
CID 138495120
4-pentyl-1,3-dithiolane
CID 174302072
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-pentyldithiolane?
The IUPAC name of 3-methyl-5-pentyldithiolane (CID 163183959) is 3-methyl-5-pentyldithiolane.
What is the SMILES notation for 3-methyl-5-pentyldithiolane?
The canonical SMILES for 3-methyl-5-pentyldithiolane is CCCCCC1CC(C)SS1.
What is the InChIKey of 3-methyl-5-pentyldithiolane?
The InChIKey is WBKKKFBRCOUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S2/c1-3-4-5-6-9-7-8(2)10-11-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-methyl-5-pentyldithiolane?
3-methyl-5-pentyldithiolane has a molecular weight of 190.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-pentyldithiolane is sourced from PubChem (CID 163183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).