S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate

C11H15NOS — CID 167092900

IUPACS-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate
SMILESCSC(=O)c1cccc(C(C)CN)c1
InChIInChI=1S/C11H15NOS/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3
InChIKeyGKIGCKFTLVUCAQ-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.25
Rot. Bonds3

About S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate

S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate (PubChem CID 167092900) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate.

Molecular Properties

Compound NameS-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate
PubChem CID167092900
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameS-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate
SMILESCSC(=O)c1cccc(C(C)CN)c1
InChIInChI=1S/C11H15NOS/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3
InChIKeyGKIGCKFTLVUCAQ-UHFFFAOYSA-N
XLogP2.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
2-[3-(fluoromethyl)phenyl]propan-1-amine
CID 84652810
1-[3-(1-aminopropan-2-yl)phenyl]cyclopropan-1-ol
CID 115113169
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-amine
CID 84666450
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
CID 116992645
3-(1-aminopropan-2-yl)-N,N-diethylaniline
CID 117295299
2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
CID 117436822
3-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylpropan-1-one
CID 116567154
CID 23527697
CID 23527697
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate?
The IUPAC name of S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate (CID 167092900) is S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate.
What is the SMILES notation for S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate?
The canonical SMILES for S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate is CSC(=O)c1cccc(C(C)CN)c1.
What is the InChIKey of S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate?
The InChIKey is GKIGCKFTLVUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,7,12H2,1-2H3.
What are the key properties of S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate?
S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate has a molecular weight of 209.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate is sourced from PubChem (CID 167092900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).