1-dodecoxy-3-sulfanylpropan-1-ol

C15H32O2S — CID 170259722

IUPAC1-dodecoxy-3-sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCOC(O)CCS
InChIInChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h15-16,18H,2-14H2,1H3
InChIKeyFIBIDMZVMLNAIS-UHFFFAOYSA-N
MW276.49 g/mol
LogP4.56
Rot. Bonds14

About 1-dodecoxy-3-sulfanylpropan-1-ol

1-dodecoxy-3-sulfanylpropan-1-ol (PubChem CID 170259722) has the molecular formula C15H32O2S and a molecular weight of 276.49 g/mol. Its IUPAC name is 1-dodecoxy-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-dodecoxy-3-sulfanylpropan-1-ol
PubChem CID170259722
Molecular FormulaC15H32O2S
Molecular Weight276.49 g/mol
Exact Mass276.21
IUPAC Name1-dodecoxy-3-sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCOC(O)CCS
InChIInChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h15-16,18H,2-14H2,1H3
InChIKeyFIBIDMZVMLNAIS-UHFFFAOYSA-N
XLogP4.56
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-undecoxybutan-1-ol
CID 139971924
1-(9-bromononoxy)octan-1-ol;hexane-1-thiol
CID 170743019
1-icosoxybutane-1,4-diol
CID 175387447
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
3-chloro-1-pentoxypropan-1-ol
CID 174943404
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
3-amino-1-pentoxypropan-1-ol;pentan-1-amine
CID 88847262
icosoxymethanediol
CID 175975847
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
1-butoxyoctane-1,8-diol
CID 87774765

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-sulfanylpropan-1-ol?
The IUPAC name of 1-dodecoxy-3-sulfanylpropan-1-ol (CID 170259722) is 1-dodecoxy-3-sulfanylpropan-1-ol.
What is the SMILES notation for 1-dodecoxy-3-sulfanylpropan-1-ol?
The canonical SMILES for 1-dodecoxy-3-sulfanylpropan-1-ol is CCCCCCCCCCCCOC(O)CCS.
What is the InChIKey of 1-dodecoxy-3-sulfanylpropan-1-ol?
The InChIKey is FIBIDMZVMLNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h15-16,18H,2-14H2,1H3.
What are the key properties of 1-dodecoxy-3-sulfanylpropan-1-ol?
1-dodecoxy-3-sulfanylpropan-1-ol has a molecular weight of 276.49 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-sulfanylpropan-1-ol is sourced from PubChem (CID 170259722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).