2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid

C7H13NO3S2 — CID 142767856

IUPAC2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N1CSCCSC1
InChIInChI=1S/C7H13NO3S2/c9-3-6(7(10)11)8-4-12-1-2-13-5-8/h6,9H,1-5H2,(H,10,11)
InChIKeyHFXXYKNMONSTSN-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.13
Rot. Bonds3

About 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid

2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid (PubChem CID 142767856) has the molecular formula C7H13NO3S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid
PubChem CID142767856
Molecular FormulaC7H13NO3S2
Molecular Weight223.32 g/mol
Exact Mass223.03
IUPAC Name2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)N1CSCCSC1
InChIInChI=1S/C7H13NO3S2/c9-3-6(7(10)11)8-4-12-1-2-13-5-8/h6,9H,1-5H2,(H,10,11)
InChIKeyHFXXYKNMONSTSN-UHFFFAOYSA-N
XLogP0.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxypropanoic acid
CID 155059537
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
2-(1,3,5-dithiazinan-5-yl)propanoic acid
CID 101216065
3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid
CID 66166842
2-[4,7-bis(1-carboxy-3-hydroxypropyl)-1,4,7-triazacycloundec-1-yl]-4-hydroxybutanoic acid
CID 140600194
2-[4-(1-carboxy-3-hydroxypropyl)-1,4-diazepan-1-yl]-4-hydroxybutanoic acid
CID 10904172
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-hydroxypropanoic acid
CID 66166497
2-(1,5,3-dithiazepan-3-yl)ethanol
CID 102340702
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[(2R)-2-acetylpyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 59945902
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-hydroxypropanoic acid
CID 66167741
4-(1-hydroxypropan-2-yl)thiomorpholine-2-carboxylic acid
CID 164654277

Frequently Asked Questions

What is the IUPAC name of 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid (CID 142767856) is 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid is O=C(O)C(CO)N1CSCCSC1.
What is the InChIKey of 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid?
The InChIKey is HFXXYKNMONSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S2/c9-3-6(7(10)11)8-4-12-1-2-13-5-8/h6,9H,1-5H2,(H,10,11).
What are the key properties of 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid?
2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid has a molecular weight of 223.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 142767856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).