1-(thiadiazol-4-yl)heptan-1-ol

C9H16N2OS — CID 105085321

IUPAC1-(thiadiazol-4-yl)heptan-1-ol
SMILESCCCCCCC(O)c1csnn1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-5-6-9(12)8-7-13-11-10-8/h7,9,12H,2-6H2,1H3
InChIKeyLHJQCPQFESFWDU-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.54
Rot. Bonds6

About 1-(thiadiazol-4-yl)heptan-1-ol

1-(thiadiazol-4-yl)heptan-1-ol (PubChem CID 105085321) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)heptan-1-ol.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)heptan-1-ol
PubChem CID105085321
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name1-(thiadiazol-4-yl)heptan-1-ol
SMILESCCCCCCC(O)c1csnn1
InChIInChI=1S/C9H16N2OS/c1-2-3-4-5-6-9(12)8-7-13-11-10-8/h7,9,12H,2-6H2,1H3
InChIKeyLHJQCPQFESFWDU-UHFFFAOYSA-N
XLogP2.54
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(thiadiazol-4-yl)heptan-1-ol?
The IUPAC name of 1-(thiadiazol-4-yl)heptan-1-ol (CID 105085321) is 1-(thiadiazol-4-yl)heptan-1-ol.
What is the SMILES notation for 1-(thiadiazol-4-yl)heptan-1-ol?
The canonical SMILES for 1-(thiadiazol-4-yl)heptan-1-ol is CCCCCCC(O)c1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)heptan-1-ol?
The InChIKey is LHJQCPQFESFWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-2-3-4-5-6-9(12)8-7-13-11-10-8/h7,9,12H,2-6H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)heptan-1-ol?
1-(thiadiazol-4-yl)heptan-1-ol has a molecular weight of 200.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)heptan-1-ol is sourced from PubChem (CID 105085321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).