2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C9H11ClN2O2S2 — CID 80609738

IUPAC2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2nnc(Cl)s2)CC1
InChIInChI=1S/C9H11ClN2O2S2/c10-8-12-11-6(16-8)4-15-5-9(1-2-9)3-7(13)14/h1-5H2,(H,13,14)
InChIKeyDDRKTXNKJZFOJN-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 80609738) has the molecular formula C9H11ClN2O2S2 and a molecular weight of 278.79 g/mol. Its IUPAC name is 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID80609738
Molecular FormulaC9H11ClN2O2S2
Molecular Weight278.79 g/mol
Exact Mass278.00
IUPAC Name2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2nnc(Cl)s2)CC1
InChIInChI=1S/C9H11ClN2O2S2/c10-8-12-11-6(16-8)4-15-5-9(1-2-9)3-7(13)14/h1-5H2,(H,13,14)
InChIKeyDDRKTXNKJZFOJN-UHFFFAOYSA-N
XLogP2.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 80609738) is 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2nnc(Cl)s2)CC1.
What is the InChIKey of 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is DDRKTXNKJZFOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S2/c10-8-12-11-6(16-8)4-15-5-9(1-2-9)3-7(13)14/h1-5H2,(H,13,14).
What are the key properties of 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 278.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 80609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).