1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane

C19H40S4 — CID 23263938

IUPAC1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane
SMILESCCCCSC(CC(SCCCC)SCCCC)SCCCC
InChIInChI=1S/C19H40S4/c1-5-9-13-20-18(21-14-10-6-2)17-19(22-15-11-7-3)23-16-12-8-4/h18-19H,5-17H2,1-4H3
InChIKeyYIKSBYZWSAJJEK-UHFFFAOYSA-N
MW396.80 g/mol
LogP8.16
Rot. Bonds18

About 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane

1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane (PubChem CID 23263938) has the molecular formula C19H40S4 and a molecular weight of 396.80 g/mol. Its IUPAC name is 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane.

Molecular Properties

Compound Name1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane
PubChem CID23263938
Molecular FormulaC19H40S4
Molecular Weight396.80 g/mol
Exact Mass396.20
IUPAC Name1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane
SMILESCCCCSC(CC(SCCCC)SCCCC)SCCCC
InChIInChI=1S/C19H40S4/c1-5-9-13-20-18(21-14-10-6-2)17-19(22-15-11-7-3)23-16-12-8-4/h18-19H,5-17H2,1-4H3
InChIKeyYIKSBYZWSAJJEK-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propyl 1-(propylthio)propyl disulfide
CID 528859
1,4,8,11,15,18,22,25-Octathiacyclooctacosane
CID 373842
Butane, 1,1'-(ethylidenebis(thio))bis-
CID 262495
1,6,11,16-Tetrathiacycloicosane
CID 373839
Disulfide, ethyl 1-(propylthio)propyl
CID 101415650
Ethyl-1-(ethylthio)ethyldisulfid
CID 129890562
3-Propylsulfanyl-1-(3-propylsulfanylpentyldisulfanyl)pentane
CID 163192250
2-Ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane
CID 163192583
3-Propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane
CID 163195821
1-Ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
CID 163195823
1-{[1-(Propylsulfanyl)ethyl]sulfanyl}propane
CID 13499634
4-Propyl-3,5-dithiaheptane
CID 525483

Frequently Asked Questions

What is the IUPAC name of 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane?
The IUPAC name of 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane (CID 23263938) is 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane.
What is the SMILES notation for 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane?
The canonical SMILES for 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane is CCCCSC(CC(SCCCC)SCCCC)SCCCC.
What is the InChIKey of 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane?
The InChIKey is YIKSBYZWSAJJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40S4/c1-5-9-13-20-18(21-14-10-6-2)17-19(22-15-11-7-3)23-16-12-8-4/h18-19H,5-17H2,1-4H3.
What are the key properties of 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane?
1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane has a molecular weight of 396.80 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3,3-tris(butylsulfanyl)propylsulfanyl]butane is sourced from PubChem (CID 23263938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).