3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione

C12H23NS2 — CID 87424004

IUPAC3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione
SMILESCCC(CCN1CCSC1=S)CC(C)C
InChIInChI=1S/C12H23NS2/c1-4-11(9-10(2)3)5-6-13-7-8-15-12(13)14/h10-11H,4-9H2,1-3H3
InChIKeyCBVUAEUPTJLSAD-UHFFFAOYSA-N
MW245.46 g/mol
LogP3.78
Rot. Bonds6

About 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione

3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione (PubChem CID 87424004) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione
PubChem CID87424004
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione
SMILESCCC(CCN1CCSC1=S)CC(C)C
InChIInChI=1S/C12H23NS2/c1-4-11(9-10(2)3)5-6-13-7-8-15-12(13)14/h10-11H,4-9H2,1-3H3
InChIKeyCBVUAEUPTJLSAD-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione?
The IUPAC name of 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione (CID 87424004) is 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione is CCC(CCN1CCSC1=S)CC(C)C.
What is the InChIKey of 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione?
The InChIKey is CBVUAEUPTJLSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-4-11(9-10(2)3)5-6-13-7-8-15-12(13)14/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione?
3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione has a molecular weight of 245.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-methylhexyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 87424004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).