5-(1,3,5-trithian-2-yl)pentanoic acid

C8H14O2S3 — CID 131698885

IUPAC5-(1,3,5-trithian-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1SCSCS1
InChIInChI=1S/C8H14O2S3/c9-7(10)3-1-2-4-8-12-5-11-6-13-8/h8H,1-6H2,(H,9,10)
InChIKeyLSUUGYCUXXVNNO-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.09
Rot. Bonds5

About 5-(1,3,5-trithian-2-yl)pentanoic acid

5-(1,3,5-trithian-2-yl)pentanoic acid (PubChem CID 131698885) has the molecular formula C8H14O2S3 and a molecular weight of 238.40 g/mol. Its IUPAC name is 5-(1,3,5-trithian-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,3,5-trithian-2-yl)pentanoic acid
PubChem CID131698885
Molecular FormulaC8H14O2S3
Molecular Weight238.40 g/mol
Exact Mass238.02
IUPAC Name5-(1,3,5-trithian-2-yl)pentanoic acid
SMILESO=C(O)CCCCC1SCSCS1
InChIInChI=1S/C8H14O2S3/c9-7(10)3-1-2-4-8-12-5-11-6-13-8/h8H,1-6H2,(H,9,10)
InChIKeyLSUUGYCUXXVNNO-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(1,4-dithian-2-yl)octanoic acid
CID 90809233
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,5-trithian-2-yl)pentanoic acid?
The IUPAC name of 5-(1,3,5-trithian-2-yl)pentanoic acid (CID 131698885) is 5-(1,3,5-trithian-2-yl)pentanoic acid.
What is the SMILES notation for 5-(1,3,5-trithian-2-yl)pentanoic acid?
The canonical SMILES for 5-(1,3,5-trithian-2-yl)pentanoic acid is O=C(O)CCCCC1SCSCS1.
What is the InChIKey of 5-(1,3,5-trithian-2-yl)pentanoic acid?
The InChIKey is LSUUGYCUXXVNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S3/c9-7(10)3-1-2-4-8-12-5-11-6-13-8/h8H,1-6H2,(H,9,10).
What are the key properties of 5-(1,3,5-trithian-2-yl)pentanoic acid?
5-(1,3,5-trithian-2-yl)pentanoic acid has a molecular weight of 238.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,5-trithian-2-yl)pentanoic acid is sourced from PubChem (CID 131698885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).