(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane

C10H20S3 — CID 53471922

IUPAC(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane
SMILESCC(C)C[C@@H]1SS[C@H](CC(C)C)S1
InChIInChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+
InChIKeyKDWIVNVANGCLCA-AOOOYVTPSA-N
MW236.47 g/mol
LogP4.86
Rot. Bonds4

About (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane

(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane (PubChem CID 53471922) has the molecular formula C10H20S3 and a molecular weight of 236.47 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane
PubChem CID53471922
Molecular FormulaC10H20S3
Molecular Weight236.47 g/mol
Exact Mass236.07
IUPAC Name(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane
SMILESCC(C)C[C@@H]1SS[C@H](CC(C)C)S1
InChIInChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+
InChIKeyKDWIVNVANGCLCA-AOOOYVTPSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane?
The IUPAC name of (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane (CID 53471922) is (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane.
What is the SMILES notation for (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane?
The canonical SMILES for (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane is CC(C)C[C@@H]1SS[C@H](CC(C)C)S1.
What is the InChIKey of (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane?
The InChIKey is KDWIVNVANGCLCA-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3/t9-,10+.
What are the key properties of (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane?
(3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane has a molecular weight of 236.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(2-methylpropyl)-1,2,4-trithiolane is sourced from PubChem (CID 53471922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).