4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one

C6H10N4OS — CID 3613438

IUPAC4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1nnnn1C
InChIInChI=1S/C6H10N4OS/c1-5(11)3-4-12-6-7-8-9-10(6)2/h3-4H2,1-2H3
InChIKeyKIHZHJOZEVSMPL-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.28
Rot. Bonds4

About 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one

4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one (PubChem CID 3613438) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
PubChem CID3613438
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
SMILESCC(=O)CCSc1nnnn1C
InChIInChI=1S/C6H10N4OS/c1-5(11)3-4-12-6-7-8-9-10(6)2/h3-4H2,1-2H3
InChIKeyKIHZHJOZEVSMPL-UHFFFAOYSA-N
XLogP0.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one (CID 3613438) is 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one is CC(=O)CCSc1nnnn1C.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one?
The InChIKey is KIHZHJOZEVSMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-5(11)3-4-12-6-7-8-9-10(6)2/h3-4H2,1-2H3.
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one?
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one has a molecular weight of 186.24 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one is sourced from PubChem (CID 3613438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).