1-(3-hydroxypentyl)-2H-tetrazole-5-thione

C6H12N4OS — CID 170761518

IUPAC1-(3-hydroxypentyl)-2H-tetrazole-5-thione
SMILESCCC(O)CCn1[nH]nnc1=S
InChIInChI=1S/C6H12N4OS/c1-2-5(11)3-4-10-6(12)7-8-9-10/h5,11H,2-4H2,1H3,(H,7,9,12)
InChIKeyPRVUOEKJMWKUKF-UHFFFAOYSA-N
MW188.26 g/mol
LogP0.50
Rot. Bonds4

About 1-(3-hydroxypentyl)-2H-tetrazole-5-thione

1-(3-hydroxypentyl)-2H-tetrazole-5-thione (PubChem CID 170761518) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 1-(3-hydroxypentyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(3-hydroxypentyl)-2H-tetrazole-5-thione
PubChem CID170761518
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name1-(3-hydroxypentyl)-2H-tetrazole-5-thione
SMILESCCC(O)CCn1[nH]nnc1=S
InChIInChI=1S/C6H12N4OS/c1-2-5(11)3-4-10-6(12)7-8-9-10/h5,11H,2-4H2,1H3,(H,7,9,12)
InChIKeyPRVUOEKJMWKUKF-UHFFFAOYSA-N
XLogP0.50
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypentyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(3-hydroxypentyl)-2H-tetrazole-5-thione (CID 170761518) is 1-(3-hydroxypentyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(3-hydroxypentyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(3-hydroxypentyl)-2H-tetrazole-5-thione is CCC(O)CCn1[nH]nnc1=S.
What is the InChIKey of 1-(3-hydroxypentyl)-2H-tetrazole-5-thione?
The InChIKey is PRVUOEKJMWKUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-2-5(11)3-4-10-6(12)7-8-9-10/h5,11H,2-4H2,1H3,(H,7,9,12).
What are the key properties of 1-(3-hydroxypentyl)-2H-tetrazole-5-thione?
1-(3-hydroxypentyl)-2H-tetrazole-5-thione has a molecular weight of 188.26 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypentyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 170761518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).