5-(dithiolan-3-yl)pentanoic acid;hydrochloride

C8H15ClO2S2 — CID 87930761

IUPAC5-(dithiolan-3-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCC1CCSS1
InChIInChI=1S/C8H14O2S2.ClH/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);1H
InChIKeyXIDCLJUPXARIOE-UHFFFAOYSA-N
MW242.79 g/mol
LogP3.21
Rot. Bonds5

About 5-(dithiolan-3-yl)pentanoic acid;hydrochloride

5-(dithiolan-3-yl)pentanoic acid;hydrochloride (PubChem CID 87930761) has the molecular formula C8H15ClO2S2 and a molecular weight of 242.79 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoic acid;hydrochloride
PubChem CID87930761
Molecular FormulaC8H15ClO2S2
Molecular Weight242.79 g/mol
Exact Mass242.02
IUPAC Name5-(dithiolan-3-yl)pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCC1CCSS1
InChIInChI=1S/C8H14O2S2.ClH/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);1H
InChIKeyXIDCLJUPXARIOE-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
5-(dithiolan-3-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 18358037
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 23643140
tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)
CID 161270231

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)pentanoic acid;hydrochloride?
The IUPAC name of 5-(dithiolan-3-yl)pentanoic acid;hydrochloride (CID 87930761) is 5-(dithiolan-3-yl)pentanoic acid;hydrochloride.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoic acid;hydrochloride?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoic acid;hydrochloride is Cl.O=C(O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoic acid;hydrochloride?
The InChIKey is XIDCLJUPXARIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2.ClH/c9-8(10)4-2-1-3-7-5-6-11-12-7;/h7H,1-6H2,(H,9,10);1H.
What are the key properties of 5-(dithiolan-3-yl)pentanoic acid;hydrochloride?
5-(dithiolan-3-yl)pentanoic acid;hydrochloride has a molecular weight of 242.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoic acid;hydrochloride is sourced from PubChem (CID 87930761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).