1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol

C16H34OS4 — CID 88835498

IUPAC1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
SMILESCCCCCCCC(S)(S)OC(S)(S)CCCCCCC
InChIInChI=1S/C16H34OS4/c1-3-5-7-9-11-13-15(18,19)17-16(20,21)14-12-10-8-6-4-2/h18-21H,3-14H2,1-2H3
InChIKeyXSYMEXTZBNVSFM-UHFFFAOYSA-N
MW370.72 g/mol
LogP6.75
Rot. Bonds14

About 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol

1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol (PubChem CID 88835498) has the molecular formula C16H34OS4 and a molecular weight of 370.72 g/mol. Its IUPAC name is 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol.

Molecular Properties

Compound Name1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
PubChem CID88835498
Molecular FormulaC16H34OS4
Molecular Weight370.72 g/mol
Exact Mass370.15
IUPAC Name1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
SMILESCCCCCCCC(S)(S)OC(S)(S)CCCCCCC
InChIInChI=1S/C16H34OS4/c1-3-5-7-9-11-13-15(18,19)17-16(20,21)14-12-10-8-6-4-2/h18-21H,3-14H2,1-2H3
InChIKeyXSYMEXTZBNVSFM-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.72
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109
undecane-6,6-dithiol
CID 154290055
decane;ruthenium
CID 160818595
azane;2,2-dimethylundecane
CID 172735807
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
3-methylnonane-3-thiol
CID 170848773
8-hexyl-8-pentylhexadecane
CID 521602
9,9-dioctyloctadecane
CID 19690418
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol?
The IUPAC name of 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol (CID 88835498) is 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol.
What is the SMILES notation for 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol?
The canonical SMILES for 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol is CCCCCCCC(S)(S)OC(S)(S)CCCCCCC.
What is the InChIKey of 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol?
The InChIKey is XSYMEXTZBNVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS4/c1-3-5-7-9-11-13-15(18,19)17-16(20,21)14-12-10-8-6-4-2/h18-21H,3-14H2,1-2H3.
What are the key properties of 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol?
1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol has a molecular weight of 370.72 g/mol, XLogP of 6.75, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol is sourced from PubChem (CID 88835498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).