2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid

C12H22N2O2S — CID 65062032

IUPAC2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c15-12(16)9-13-4-2-5-14(7-6-13)11-3-1-8-17-10-11/h11H,1-10H2,(H,15,16)
InChIKeyZNKCUYOWNIEHLL-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.97
Rot. Bonds3

About 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65062032) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65062032
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C2CCCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c15-12(16)9-13-4-2-5-14(7-6-13)11-3-1-8-17-10-11/h11H,1-10H2,(H,15,16)
InChIKeyZNKCUYOWNIEHLL-UHFFFAOYSA-N
XLogP0.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid (CID 65062032) is 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C2CCCSC2)CC1.
What is the InChIKey of 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ZNKCUYOWNIEHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-12(16)9-13-4-2-5-14(7-6-13)11-3-1-8-17-10-11/h11H,1-10H2,(H,15,16).
What are the key properties of 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 258.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65062032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).