1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol

C9H18N4OS — CID 107047831

IUPAC1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol
SMILESCCC(C)SCC(O)Cc1nnn(C)n1
InChIInChI=1S/C9H18N4OS/c1-4-7(2)15-6-8(14)5-9-10-12-13(3)11-9/h7-8,14H,4-6H2,1-3H3
InChIKeyCGMCVLDNCAJSGR-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.65
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol

1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol (PubChem CID 107047831) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol
PubChem CID107047831
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol
SMILESCCC(C)SCC(O)Cc1nnn(C)n1
InChIInChI=1S/C9H18N4OS/c1-4-7(2)15-6-8(14)5-9-10-12-13(3)11-9/h7-8,14H,4-6H2,1-3H3
InChIKeyCGMCVLDNCAJSGR-UHFFFAOYSA-N
XLogP0.65
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol (CID 107047831) is 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol is CCC(C)SCC(O)Cc1nnn(C)n1.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol?
The InChIKey is CGMCVLDNCAJSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-4-7(2)15-6-8(14)5-9-10-12-13(3)11-9/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol?
1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol has a molecular weight of 230.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(2-methyltetrazol-5-yl)propan-2-ol is sourced from PubChem (CID 107047831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).