2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid

C10H18N4O2S — CID 139893663

IUPAC2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nnnn1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-4-5-6-7-8(9(15)16)17-10-11-12-13-14(10)2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyNIMVJZQBLVYYFM-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.73
Rot. Bonds8

About 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid

2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid (PubChem CID 139893663) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid
PubChem CID139893663
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nnnn1C)C(=O)O
InChIInChI=1S/C10H18N4O2S/c1-3-4-5-6-7-8(9(15)16)17-10-11-12-13-14(10)2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyNIMVJZQBLVYYFM-UHFFFAOYSA-N
XLogP1.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538122
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
2-(disulfanyl)undecanoic acid
CID 141134251
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
CID 18416737

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid (CID 139893663) is 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid is CCCCCCC(Sc1nnnn1C)C(=O)O.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid?
The InChIKey is NIMVJZQBLVYYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-4-5-6-7-8(9(15)16)17-10-11-12-13-14(10)2/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid?
2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid has a molecular weight of 258.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyloctanoic acid is sourced from PubChem (CID 139893663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).