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

C7H12N2OS3 — CID 54238878

IUPAC3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol
SMILESCCSc1nnc(SCCCO)s1
InChIInChI=1S/C7H12N2OS3/c1-2-11-6-8-9-7(13-6)12-5-3-4-10/h10H,2-5H2,1H3
InChIKeyQONXDHZFLBHLJH-UHFFFAOYSA-N
MW236.39 g/mol
LogP2.12
Rot. Bonds6

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

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol (PubChem CID 54238878) has the molecular formula C7H12N2OS3 and a molecular weight of 236.39 g/mol. Its IUPAC name is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol
PubChem CID54238878
Molecular FormulaC7H12N2OS3
Molecular Weight236.39 g/mol
Exact Mass236.01
IUPAC Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol
SMILESCCSc1nnc(SCCCO)s1
InChIInChI=1S/C7H12N2OS3/c1-2-11-6-8-9-7(13-6)12-5-3-4-10/h10H,2-5H2,1H3
InChIKeyQONXDHZFLBHLJH-UHFFFAOYSA-N
XLogP2.12
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol (CID 54238878) is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol is CCSc1nnc(SCCCO)s1.
What is the InChIKey of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol?
The InChIKey is QONXDHZFLBHLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS3/c1-2-11-6-8-9-7(13-6)12-5-3-4-10/h10H,2-5H2,1H3.
What are the key properties of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol?
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol has a molecular weight of 236.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 54238878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).