trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid

C14H13ClO3S — CID 71767948

IUPACtrans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C14H13ClO3S/c15-11-5-7(1-4-12(11)19-8-2-3-8)13(16)9-6-10(9)14(17)18/h1,4-5,8-10H,2-3,6H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyNNHJEETVGXXKFE-UWVGGRQHSA-N
MW296.77 g/mol
LogP3.50
Rot. Bonds5

About trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 71767948) has the molecular formula C14H13ClO3S and a molecular weight of 296.77 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid
PubChem CID71767948
Molecular FormulaC14H13ClO3S
Molecular Weight296.77 g/mol
Exact Mass296.03
IUPAC Nametrans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C14H13ClO3S/c15-11-5-7(1-4-12(11)19-8-2-3-8)13(16)9-6-10(9)14(17)18/h1,4-5,8-10H,2-3,6H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyNNHJEETVGXXKFE-UWVGGRQHSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid (CID 71767948) is trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(SC2CC2)c(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is NNHJEETVGXXKFE-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H13ClO3S/c15-11-5-7(1-4-12(11)19-8-2-3-8)13(16)9-6-10(9)14(17)18/h1,4-5,8-10H,2-3,6H2,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 296.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71767948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).