3-hex-5-enyl-3-methyldithiolane

C10H18S2 — CID 144540870

IUPAC3-hex-5-enyl-3-methyldithiolane
SMILESC=CCCCCC1(C)CCSS1
InChIInChI=1S/C10H18S2/c1-3-4-5-6-7-10(2)8-9-11-12-10/h3H,1,4-9H2,2H3
InChIKeyJBFULEHQMJXAQG-UHFFFAOYSA-N
MW202.39 g/mol
LogP4.28
Rot. Bonds5

About 3-hex-5-enyl-3-methyldithiolane

3-hex-5-enyl-3-methyldithiolane (PubChem CID 144540870) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is 3-hex-5-enyl-3-methyldithiolane.

Molecular Properties

Compound Name3-hex-5-enyl-3-methyldithiolane
PubChem CID144540870
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name3-hex-5-enyl-3-methyldithiolane
SMILESC=CCCCCC1(C)CCSS1
InChIInChI=1S/C10H18S2/c1-3-4-5-6-7-10(2)8-9-11-12-10/h3H,1,4-9H2,2H3
InChIKeyJBFULEHQMJXAQG-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 54.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 134386567
(2R)-2-dec-9-enyl-2-methyloxetane
CID 102038104
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine
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3-chloro-1-hept-6-enyl-1-methylcyclopentane
CID 107010557
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
CID 98561115
ethene;octa-1,7-diene;prop-1-ene
CID 54599064
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
N-hept-6-enyl-1-methylcyclopentan-1-amine
CID 107006665
2,2,6,6-tetramethyl-4-undec-10-enylidenepiperidine
CID 71367480

Frequently Asked Questions

What is the IUPAC name of 3-hex-5-enyl-3-methyldithiolane?
The IUPAC name of 3-hex-5-enyl-3-methyldithiolane (CID 144540870) is 3-hex-5-enyl-3-methyldithiolane.
What is the SMILES notation for 3-hex-5-enyl-3-methyldithiolane?
The canonical SMILES for 3-hex-5-enyl-3-methyldithiolane is C=CCCCCC1(C)CCSS1.
What is the InChIKey of 3-hex-5-enyl-3-methyldithiolane?
The InChIKey is JBFULEHQMJXAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S2/c1-3-4-5-6-7-10(2)8-9-11-12-10/h3H,1,4-9H2,2H3.
What are the key properties of 3-hex-5-enyl-3-methyldithiolane?
3-hex-5-enyl-3-methyldithiolane has a molecular weight of 202.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-enyl-3-methyldithiolane is sourced from PubChem (CID 144540870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).