6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one

C8H14N4OS — CID 43794005

IUPAC6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
SMILESCC(=O)CCCCSc1nnnn1C
InChIInChI=1S/C8H14N4OS/c1-7(13)5-3-4-6-14-8-9-10-11-12(8)2/h3-6H2,1-2H3
InChIKeyDQKOLOLKKMKQNZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.06
Rot. Bonds6

About 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one

6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one (PubChem CID 43794005) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one.

Molecular Properties

Compound Name6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
PubChem CID43794005
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
SMILESCC(=O)CCCCSc1nnnn1C
InChIInChI=1S/C8H14N4OS/c1-7(13)5-3-4-6-14-8-9-10-11-12(8)2/h3-6H2,1-2H3
InChIKeyDQKOLOLKKMKQNZ-UHFFFAOYSA-N
XLogP1.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
N'-hydroxy-4-(1-methyltetrazol-5-yl)sulfanylbutanimidamide
CID 43187652
1-(4-hydroxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
CID 13091639
4-(1-methyltetrazol-5-yl)sulfanylbutylthiourea
CID 163707173
[[4-(1-methyltetrazol-5-yl)sulfanylbutylamino]-phosphonomethyl]phosphonic acid
CID 139621159
4-(1-methyltetrazol-5-yl)sulfanyl-N-pyridin-3-ylbutanamide
CID 13203384
N,N-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 44665530
1-methyl-5-[(1-methyltetrazol-5-yl)sulfanylmethylsulfanyl]tetrazole
CID 1281683
4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyridine
CID 3061975

Frequently Asked Questions

What is the IUPAC name of 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one?
The IUPAC name of 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one (CID 43794005) is 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one.
What is the SMILES notation for 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one?
The canonical SMILES for 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one is CC(=O)CCCCSc1nnnn1C.
What is the InChIKey of 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one?
The InChIKey is DQKOLOLKKMKQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-7(13)5-3-4-6-14-8-9-10-11-12(8)2/h3-6H2,1-2H3.
What are the key properties of 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one?
6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one has a molecular weight of 214.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one is sourced from PubChem (CID 43794005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).