1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one

C7H12N4OS — CID 107047098

IUPAC1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCCSCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4OS/c1-3-13-5-6(12)4-7-8-10-11(2)9-7/h3-5H2,1-2H3
InChIKeyKFPXJTZRUDVZCU-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.07
Rot. Bonds5

About 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one

1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one (PubChem CID 107047098) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
PubChem CID107047098
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
SMILESCCSCC(=O)Cc1nnn(C)n1
InChIInChI=1S/C7H12N4OS/c1-3-13-5-6(12)4-7-8-10-11(2)9-7/h3-5H2,1-2H3
InChIKeyKFPXJTZRUDVZCU-UHFFFAOYSA-N
XLogP0.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047104
4-methyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107046864
1-(dimethylamino)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047263
4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
4-amino-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107061833
6-amino-1-(2-methyltetrazol-5-yl)hexan-2-one
CID 107062048
2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid
CID 107040999
1-(azetidin-3-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107062169
1-(1,3-dioxolan-2-yl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063454
1-(2-methyltetrazol-5-yl)-3-propylhexan-2-one
CID 107063530
1-(2-methyltetrazol-5-yl)-3-piperidin-4-ylpropan-2-one
CID 107061884
1-(1-methoxycyclobutyl)-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107063602

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The IUPAC name of 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one (CID 107047098) is 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The canonical SMILES for 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one is CCSCC(=O)Cc1nnn(C)n1.
What is the InChIKey of 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
The InChIKey is KFPXJTZRUDVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-3-13-5-6(12)4-7-8-10-11(2)9-7/h3-5H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one?
1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one has a molecular weight of 200.27 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-one is sourced from PubChem (CID 107047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).