1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol

C16H34S8 — CID 90895816

IUPAC1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
SMILESCCC(S)SCC(CSCCSCC(C)S)SCCSCC(C)S
InChIInChI=1S/C16H34S8/c1-4-16(19)24-12-15(23-8-7-21-10-14(3)18)11-22-6-5-20-9-13(2)17/h13-19H,4-12H2,1-3H3
InChIKeyBCIXKRXSOKJRLP-UHFFFAOYSA-N
MW482.98 g/mol
LogP6.32
Rot. Bonds17

About 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol

1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol (PubChem CID 90895816) has the molecular formula C16H34S8 and a molecular weight of 482.98 g/mol. Its IUPAC name is 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol.

Molecular Properties

Compound Name1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
PubChem CID90895816
Molecular FormulaC16H34S8
Molecular Weight482.98 g/mol
Exact Mass482.04
IUPAC Name1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
SMILESCCC(S)SCC(CSCCSCC(C)S)SCCSCC(C)S
InChIInChI=1S/C16H34S8/c1-4-16(19)24-12-15(23-8-7-21-10-14(3)18)11-22-6-5-20-9-13(2)17/h13-19H,4-12H2,1-3H3
InChIKeyBCIXKRXSOKJRLP-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4,8,11,15,18,22,25-Octathiacyclooctacosane
CID 373842
1,6,11,16-Tetrathiacycloicosane
CID 373839
Ethyl-1-(ethylthio)ethyldisulfid
CID 129890562
3-Propylsulfanyl-1-(3-propylsulfanylpentyldisulfanyl)pentane
CID 163192250
1-Ethylsulfanyl-1-(1-ethylsulfanylhexyldisulfanyl)hexane
CID 163195823
1-[3-(2-Sulfanylpropylsulfanyl)propylsulfanyl]propane-2-thiol
CID 474201
1,1,3,3-Tetrabutylthiopropane
CID 23263938
1,5,9,13,17,21,25,29-Octathiacyclodotriacontane
CID 373844
1,5,9,13,17,21-Hexathiacyclotetracosane
CID 10895556
1,5,8,12,15,19,22,26-Octathiaoctaeicosane
CID 129735134
1,4,7,10,13,16,19,22-Octathiatetraeicosane
CID 129735137
1,1,3-Tris(butylthio)propane
CID 129806885

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?
The IUPAC name of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol (CID 90895816) is 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol.
What is the SMILES notation for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?
The canonical SMILES for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol is CCC(S)SCC(CSCCSCC(C)S)SCCSCC(C)S.
What is the InChIKey of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?
The InChIKey is BCIXKRXSOKJRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S8/c1-4-16(19)24-12-15(23-8-7-21-10-14(3)18)11-22-6-5-20-9-13(2)17/h13-19H,4-12H2,1-3H3.
What are the key properties of 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol?
1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol has a molecular weight of 482.98 g/mol, XLogP of 6.32, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol is sourced from PubChem (CID 90895816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).