2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane

C14H30S3 — CID 150671559

IUPAC2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane
SMILESCCC(C)SCC(C)(SC(C)C)SC(C)(C)C
InChIInChI=1S/C14H30S3/c1-9-12(4)15-10-14(8,16-11(2)3)17-13(5,6)7/h11-12H,9-10H2,1-8H3
InChIKeyJFZDDNWVXDIURS-UHFFFAOYSA-N
MW294.60 g/mol
LogP5.91
Rot. Bonds7

About 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane

2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane (PubChem CID 150671559) has the molecular formula C14H30S3 and a molecular weight of 294.60 g/mol. Its IUPAC name is 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane.

Molecular Properties

Compound Name2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane
PubChem CID150671559
Molecular FormulaC14H30S3
Molecular Weight294.60 g/mol
Exact Mass294.15
IUPAC Name2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane
SMILESCCC(C)SCC(C)(SC(C)C)SC(C)(C)C
InChIInChI=1S/C14H30S3/c1-9-12(4)15-10-14(8,16-11(2)3)17-13(5,6)7/h11-12H,9-10H2,1-8H3
InChIKeyJFZDDNWVXDIURS-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.60
LogP ≤ 55.91
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 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane?
The IUPAC name of 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane (CID 150671559) is 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane.
What is the SMILES notation for 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane?
The canonical SMILES for 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane is CCC(C)SCC(C)(SC(C)C)SC(C)(C)C.
What is the InChIKey of 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane?
The InChIKey is JFZDDNWVXDIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S3/c1-9-12(4)15-10-14(8,16-11(2)3)17-13(5,6)7/h11-12H,9-10H2,1-8H3.
What are the key properties of 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane?
2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane has a molecular weight of 294.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane is sourced from PubChem (CID 150671559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).