1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane

C13H28S3 — CID 58986862

IUPAC1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
SMILESCCCCSCC(CSCCC)SCCC
InChIInChI=1S/C13H28S3/c1-4-7-10-15-12-13(16-9-6-3)11-14-8-5-2/h13H,4-12H2,1-3H3
InChIKeyOBDRGJPSFSQASD-UHFFFAOYSA-N
MW280.57 g/mol
LogP5.17
Rot. Bonds12

About 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane

1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane (PubChem CID 58986862) has the molecular formula C13H28S3 and a molecular weight of 280.57 g/mol. Its IUPAC name is 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane.

Molecular Properties

Compound Name1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
PubChem CID58986862
Molecular FormulaC13H28S3
Molecular Weight280.57 g/mol
Exact Mass280.14
IUPAC Name1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
SMILESCCCCSCC(CSCCC)SCCC
InChIInChI=1S/C13H28S3/c1-4-7-10-15-12-13(16-9-6-3)11-14-8-5-2/h13H,4-12H2,1-3H3
InChIKeyOBDRGJPSFSQASD-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
1-propylsulfanyloctan-2-ol
CID 65130128
1-butylsulfanylbutane-2-thiol
CID 141089021
1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene
CID 54297416
CID 88794374
CID 88794374
1-butylsulfanylbutane;hydroiodide
CID 160789075
1-propylsulfanylhexadecane
CID 19914808
3-(butylsulfanylmethyl)heptane
CID 54216540
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
1-propylsulfanylundecan-2-amine
CID 65129364
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-butylsulfanyl-2-(methylamino)propan-1-ol
CID 64821482

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane?
The IUPAC name of 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane (CID 58986862) is 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane.
What is the SMILES notation for 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane?
The canonical SMILES for 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane is CCCCSCC(CSCCC)SCCC.
What is the InChIKey of 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane?
The InChIKey is OBDRGJPSFSQASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S3/c1-4-7-10-15-12-13(16-9-6-3)11-14-8-5-2/h13H,4-12H2,1-3H3.
What are the key properties of 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane?
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane has a molecular weight of 280.57 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane is sourced from PubChem (CID 58986862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).