3-(undecasulfanyl)propan-1-ol

C3H8OS11 — CID 89058348

IUPAC3-(undecasulfanyl)propan-1-ol
SMILESOCCCSSSSSSSSSSS
InChIInChI=1S/C3H8OS11/c4-2-1-3-6-8-10-12-14-15-13-11-9-7-5/h4-5H,1-3H2
InChIKeyDNIBFJMIQBGNON-UHFFFAOYSA-N
MW412.83 g/mol
LogP6.78
Rot. Bonds12

About 3-(undecasulfanyl)propan-1-ol

3-(undecasulfanyl)propan-1-ol (PubChem CID 89058348) has the molecular formula C3H8OS11 and a molecular weight of 412.83 g/mol. Its IUPAC name is 3-(undecasulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(undecasulfanyl)propan-1-ol
PubChem CID89058348
Molecular FormulaC3H8OS11
Molecular Weight412.83 g/mol
Exact Mass411.75
IUPAC Name3-(undecasulfanyl)propan-1-ol
SMILESOCCCSSSSSSSSSSS
InChIInChI=1S/C3H8OS11/c4-2-1-3-6-8-10-12-14-15-13-11-9-7-5/h4-5H,1-3H2
InChIKeyDNIBFJMIQBGNON-UHFFFAOYSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.83
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Dimercaprol
CID 3080
Dimercaprol, (S)-
CID 3246063
Dimercaprol, (R)-
CID 6971262
1,3-Bis(sulfanyl)propan-1-ol
CID 177591
3-Dimercaptopropanol
CID 23500056
3-(3-Hydroxypropylsulfinothioyltrisulfanyl)propan-1-ol
CID 18935061
2-(1-Hydroxypropan-2-yltetrasulfanyl)propan-1-ol
CID 20201157
1,2,3-Tris(sulfanyl)propan-1-ol
CID 21802959
1-Propanol, 3,3a(2)-tetrathiobis-
CID 22737436
1-(Disulfanyl)propan-1-ol
CID 23503995
3-(Disulfanyl)propan-1-ol
CID 54468135
3-(3-Sulfanyloxypropyltetrasulfanyl)propan-1-ol
CID 88374678

Frequently Asked Questions

What is the IUPAC name of 3-(undecasulfanyl)propan-1-ol?
The IUPAC name of 3-(undecasulfanyl)propan-1-ol (CID 89058348) is 3-(undecasulfanyl)propan-1-ol.
What is the SMILES notation for 3-(undecasulfanyl)propan-1-ol?
The canonical SMILES for 3-(undecasulfanyl)propan-1-ol is OCCCSSSSSSSSSSS.
What is the InChIKey of 3-(undecasulfanyl)propan-1-ol?
The InChIKey is DNIBFJMIQBGNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8OS11/c4-2-1-3-6-8-10-12-14-15-13-11-9-7-5/h4-5H,1-3H2.
What are the key properties of 3-(undecasulfanyl)propan-1-ol?
3-(undecasulfanyl)propan-1-ol has a molecular weight of 412.83 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(undecasulfanyl)propan-1-ol is sourced from PubChem (CID 89058348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).