3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol

C14H21BrO4S2 — CID 159897069

IUPAC3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol
SMILESBrc1ccsc1.OCCCO.OCCCOc1ccsc1
InChIInChI=1S/C7H10O2S.C4H3BrS.C3H8O2/c8-3-1-4-9-7-2-5-10-6-7;5-4-1-2-6-3-4;4-2-1-3-5/h2,5-6,8H,1,3-4H2;1-3H;4-5H,1-3H2
InChIKeyNVMBKQDIXHUDPQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.38
Rot. Bonds6

About 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol

3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol (PubChem CID 159897069) has the molecular formula C14H21BrO4S2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol.

Molecular Properties

Compound Name3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol
PubChem CID159897069
Molecular FormulaC14H21BrO4S2
Molecular Weight397.36 g/mol
Exact Mass396.01
IUPAC Name3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol
SMILESBrc1ccsc1.OCCCO.OCCCOc1ccsc1
InChIInChI=1S/C7H10O2S.C4H3BrS.C3H8O2/c8-3-1-4-9-7-2-5-10-6-7;5-4-1-2-6-3-4;4-2-1-3-5/h2,5-6,8H,1,3-4H2;1-3H;4-5H,1-3H2
InChIKeyNVMBKQDIXHUDPQ-UHFFFAOYSA-N
XLogP3.38
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol?
The IUPAC name of 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol (CID 159897069) is 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol.
What is the SMILES notation for 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol?
The canonical SMILES for 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol is Brc1ccsc1.OCCCO.OCCCOc1ccsc1.
What is the InChIKey of 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol?
The InChIKey is NVMBKQDIXHUDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S.C4H3BrS.C3H8O2/c8-3-1-4-9-7-2-5-10-6-7;5-4-1-2-6-3-4;4-2-1-3-5/h2,5-6,8H,1,3-4H2;1-3H;4-5H,1-3H2.
What are the key properties of 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol?
3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol has a molecular weight of 397.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiophene;propane-1,3-diol;3-thiophen-3-yloxypropan-1-ol is sourced from PubChem (CID 159897069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).