1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane

C30H62O6S4 — CID 151026166

IUPAC1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane
SMILESCOC(CCCCCCCCCCCSSSSCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C30H62O6S4/c1-31-29(32-2,33-3)25-21-17-13-9-7-11-15-19-23-27-37-39-40-38-28-24-20-16-12-8-10-14-18-22-26-30(34-4,35-5)36-6/h7-28H2,1-6H3
InChIKeyLZCCWHSBJZQHIC-UHFFFAOYSA-N
MW647.09 g/mol
LogP10.65
Rot. Bonds33

About 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane

1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane (PubChem CID 151026166) has the molecular formula C30H62O6S4 and a molecular weight of 647.09 g/mol. Its IUPAC name is 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane.

Molecular Properties

Compound Name1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane
PubChem CID151026166
Molecular FormulaC30H62O6S4
Molecular Weight647.09 g/mol
Exact Mass646.34
IUPAC Name1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane
SMILESCOC(CCCCCCCCCCCSSSSCCCCCCCCCCCC(OC)(OC)OC)(OC)OC
InChIInChI=1S/C30H62O6S4/c1-31-29(32-2,33-3)25-21-17-13-9-7-11-15-19-23-27-37-39-40-38-28-24-20-16-12-8-10-14-18-22-26-30(34-4,35-5)36-6/h7-28H2,1-6H3
InChIKeyLZCCWHSBJZQHIC-UHFFFAOYSA-N
XLogP10.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane?
The IUPAC name of 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane (CID 151026166) is 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane.
What is the SMILES notation for 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane?
The canonical SMILES for 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane is COC(CCCCCCCCCCCSSSSCCCCCCCCCCCC(OC)(OC)OC)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane?
The InChIKey is LZCCWHSBJZQHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O6S4/c1-31-29(32-2,33-3)25-21-17-13-9-7-11-15-19-23-27-37-39-40-38-28-24-20-16-12-8-10-14-18-22-26-30(34-4,35-5)36-6/h7-28H2,1-6H3.
What are the key properties of 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane?
1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane has a molecular weight of 647.09 g/mol, XLogP of 10.65, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxy-12-(12,12,12-trimethoxydodecyltetrasulfanyl)dodecane is sourced from PubChem (CID 151026166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).