1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

C32H62N2O4S3 — CID 15144521

IUPAC1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CSc1nnc(SCC(O)COCCCCCCCCCCCC)s1
InChIInChI=1S/C32H62N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29(35)27-39-31-33-34-32(41-31)40-28-30(36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3
InChIKeyURUGYOWWOFQDCI-UHFFFAOYSA-N
MW635.06 g/mol
LogP9.32
Rot. Bonds32

About 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol

1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (PubChem CID 15144521) has the molecular formula C32H62N2O4S3 and a molecular weight of 635.06 g/mol. Its IUPAC name is 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
PubChem CID15144521
Molecular FormulaC32H62N2O4S3
Molecular Weight635.06 g/mol
Exact Mass634.39
IUPAC Name1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CSc1nnc(SCC(O)COCCCCCCCCCCCC)s1
InChIInChI=1S/C32H62N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29(35)27-39-31-33-34-32(41-31)40-28-30(36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3
InChIKeyURUGYOWWOFQDCI-UHFFFAOYSA-N
XLogP9.32
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol with MolForge

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Related Compounds

1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate
CID 15144534
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-octoxydecan-2-ol
CID 57119039
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-octadecoxyicosan-2-ol
CID 88758338
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol (CID 15144521) is 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is CCCCCCCCCCCCOCC(O)CSc1nnc(SCC(O)COCCCCCCCCCCCC)s1.
What is the InChIKey of 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
The InChIKey is URUGYOWWOFQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O4S3/c1-3-5-7-9-11-13-15-17-19-21-23-37-25-29(35)27-39-31-33-34-32(41-31)40-28-30(36)26-38-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,35-36H,3-28H2,1-2H3.
What are the key properties of 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol?
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol has a molecular weight of 635.06 g/mol, XLogP of 9.32, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 15144521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).