(3R)-3-(5-methylhex-5-enyl)dithiolane;propane

C13H26S2 — CID 155594485

IUPAC(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
SMILESC=C(C)CCCC[C@@H]1CCSS1.CCC
InChIInChI=1S/C10H18S2.C3H8/c1-9(2)5-3-4-6-10-7-8-11-12-10;1-3-2/h10H,1,3-8H2,2H3;3H2,1-2H3/t10-;/m1./s1
InChIKeyDIZWSFVQGHFLAR-HNCPQSOCSA-N
MW246.48 g/mol
LogP5.69
Rot. Bonds5

About (3R)-3-(5-methylhex-5-enyl)dithiolane;propane

(3R)-3-(5-methylhex-5-enyl)dithiolane;propane (PubChem CID 155594485) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is (3R)-3-(5-methylhex-5-enyl)dithiolane;propane.

Molecular Properties

Compound Name(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
PubChem CID155594485
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
SMILESC=C(C)CCCC[C@@H]1CCSS1.CCC
InChIInChI=1S/C10H18S2.C3H8/c1-9(2)5-3-4-6-10-7-8-11-12-10;1-3-2/h10H,1,3-8H2,2H3;3H2,1-2H3/t10-;/m1./s1
InChIKeyDIZWSFVQGHFLAR-HNCPQSOCSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methylhex-5-enyl)dithiolane;propane?
The IUPAC name of (3R)-3-(5-methylhex-5-enyl)dithiolane;propane (CID 155594485) is (3R)-3-(5-methylhex-5-enyl)dithiolane;propane.
What is the SMILES notation for (3R)-3-(5-methylhex-5-enyl)dithiolane;propane?
The canonical SMILES for (3R)-3-(5-methylhex-5-enyl)dithiolane;propane is C=C(C)CCCC[C@@H]1CCSS1.CCC.
What is the InChIKey of (3R)-3-(5-methylhex-5-enyl)dithiolane;propane?
The InChIKey is DIZWSFVQGHFLAR-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H18S2.C3H8/c1-9(2)5-3-4-6-10-7-8-11-12-10;1-3-2/h10H,1,3-8H2,2H3;3H2,1-2H3/t10-;/m1./s1.
What are the key properties of (3R)-3-(5-methylhex-5-enyl)dithiolane;propane?
(3R)-3-(5-methylhex-5-enyl)dithiolane;propane has a molecular weight of 246.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methylhex-5-enyl)dithiolane;propane is sourced from PubChem (CID 155594485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).