methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate

C11H18N4O2S — CID 95636280

IUPACmethyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate
SMILESC=CCn1nnnc1S[C@@H](CCCC)C(=O)OC
InChIInChI=1S/C11H18N4O2S/c1-4-6-7-9(10(16)17-3)18-11-12-13-14-15(11)8-5-2/h5,9H,2,4,6-8H2,1,3H3/t9-/m0/s1
InChIKeyKZYSAORDUWAZPN-VIFPVBQESA-N
MW270.36 g/mol
LogP1.68
Rot. Bonds8

About methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate

methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate (PubChem CID 95636280) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate
PubChem CID95636280
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Namemethyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate
SMILESC=CCn1nnnc1S[C@@H](CCCC)C(=O)OC
InChIInChI=1S/C11H18N4O2S/c1-4-6-7-9(10(16)17-3)18-11-12-13-14-15(11)8-5-2/h5,9H,2,4,6-8H2,1,3H3/t9-/m0/s1
InChIKeyKZYSAORDUWAZPN-VIFPVBQESA-N
XLogP1.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate?
The IUPAC name of methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate (CID 95636280) is methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate.
What is the SMILES notation for methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate?
The canonical SMILES for methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate is C=CCn1nnnc1S[C@@H](CCCC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate?
The InChIKey is KZYSAORDUWAZPN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-4-6-7-9(10(16)17-3)18-11-12-13-14-15(11)8-5-2/h5,9H,2,4,6-8H2,1,3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate?
methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate has a molecular weight of 270.36 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylhexanoate is sourced from PubChem (CID 95636280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).