butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene

C35H64S7 — CID 159564848

IUPACbutane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene
SMILESC1=CCC2(C1)CSSCCCSSC2.CCC1(CC)CC=CC1.CCCCS.CCCCSSCC1(CC)CC=CC1
InChIInChI=1S/C12H22S2.C10H16S4.C9H16.C4H10S/c1-3-5-10-13-14-11-12(4-2)8-6-7-9-12;1-2-5-10(4-1)8-13-11-6-3-7-12-14-9-10;1-3-9(4-2)7-5-6-8-9;1-2-3-4-5/h6-7H,3-5,8-11H2,1-2H3;1-2H,3-9H2;5-6H,3-4,7-8H2,1-2H3;5H,2-4H2,1H3
InChIKeyMHBKYMGHITZBSV-UHFFFAOYSA-N
MW709.37 g/mol
LogP14.26
Rot. Bonds11

About butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene

butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene (PubChem CID 159564848) has the molecular formula C35H64S7 and a molecular weight of 709.37 g/mol. Its IUPAC name is butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene.

Molecular Properties

Compound Namebutane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene
PubChem CID159564848
Molecular FormulaC35H64S7
Molecular Weight709.37 g/mol
Exact Mass708.31
IUPAC Namebutane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene
SMILESC1=CCC2(C1)CSSCCCSSC2.CCC1(CC)CC=CC1.CCCCS.CCCCSSCC1(CC)CC=CC1
InChIInChI=1S/C12H22S2.C10H16S4.C9H16.C4H10S/c1-3-5-10-13-14-11-12(4-2)8-6-7-9-12;1-2-5-10(4-1)8-13-11-6-3-7-12-14-9-10;1-3-9(4-2)7-5-6-8-9;1-2-3-4-5/h6-7H,3-5,8-11H2,1-2H3;1-2H,3-9H2;5-6H,3-4,7-8H2,1-2H3;5H,2-4H2,1H3
InChIKeyMHBKYMGHITZBSV-UHFFFAOYSA-N
XLogP14.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.37
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene?
The IUPAC name of butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene (CID 159564848) is butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene.
What is the SMILES notation for butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene?
The canonical SMILES for butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene is C1=CCC2(C1)CSSCCCSSC2.CCC1(CC)CC=CC1.CCCCS.CCCCSSCC1(CC)CC=CC1.
What is the InChIKey of butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene?
The InChIKey is MHBKYMGHITZBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2.C10H16S4.C9H16.C4H10S/c1-3-5-10-13-14-11-12(4-2)8-6-7-9-12;1-2-5-10(4-1)8-13-11-6-3-7-12-14-9-10;1-3-9(4-2)7-5-6-8-9;1-2-3-4-5/h6-7H,3-5,8-11H2,1-2H3;1-2H,3-9H2;5-6H,3-4,7-8H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene?
butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene has a molecular weight of 709.37 g/mol, XLogP of 14.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-thiol;4-[(butyldisulfanyl)methyl]-4-ethylcyclopentene;4,4-diethylcyclopentene;7,8,12,13-tetrathiaspiro[4.9]tetradec-2-ene is sourced from PubChem (CID 159564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).