1,1,3-tris(propylsulfanyl)cyclohexane

C15H30S3 — CID 135060819

IUPAC1,1,3-tris(propylsulfanyl)cyclohexane
SMILESCCCSC1CCCC(SCCC)(SCCC)C1
InChIInChI=1S/C15H30S3/c1-4-10-16-14-8-7-9-15(13-14,17-11-5-2)18-12-6-3/h14H,4-13H2,1-3H3
InChIKeyYDKYSCNITJOQHW-UHFFFAOYSA-N
MW306.61 g/mol
LogP6.05
Rot. Bonds9

About 1,1,3-tris(propylsulfanyl)cyclohexane

1,1,3-tris(propylsulfanyl)cyclohexane (PubChem CID 135060819) has the molecular formula C15H30S3 and a molecular weight of 306.61 g/mol. Its IUPAC name is 1,1,3-tris(propylsulfanyl)cyclohexane.

Molecular Properties

Compound Name1,1,3-tris(propylsulfanyl)cyclohexane
PubChem CID135060819
Molecular FormulaC15H30S3
Molecular Weight306.61 g/mol
Exact Mass306.15
IUPAC Name1,1,3-tris(propylsulfanyl)cyclohexane
SMILESCCCSC1CCCC(SCCC)(SCCC)C1
InChIInChI=1S/C15H30S3/c1-4-10-16-14-8-7-9-15(13-14,17-11-5-2)18-12-6-3/h14H,4-13H2,1-3H3
InChIKeyYDKYSCNITJOQHW-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(propylsulfanyl)cyclohexane?
The IUPAC name of 1,1,3-tris(propylsulfanyl)cyclohexane (CID 135060819) is 1,1,3-tris(propylsulfanyl)cyclohexane.
What is the SMILES notation for 1,1,3-tris(propylsulfanyl)cyclohexane?
The canonical SMILES for 1,1,3-tris(propylsulfanyl)cyclohexane is CCCSC1CCCC(SCCC)(SCCC)C1.
What is the InChIKey of 1,1,3-tris(propylsulfanyl)cyclohexane?
The InChIKey is YDKYSCNITJOQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S3/c1-4-10-16-14-8-7-9-15(13-14,17-11-5-2)18-12-6-3/h14H,4-13H2,1-3H3.
What are the key properties of 1,1,3-tris(propylsulfanyl)cyclohexane?
1,1,3-tris(propylsulfanyl)cyclohexane has a molecular weight of 306.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(propylsulfanyl)cyclohexane is sourced from PubChem (CID 135060819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).