1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid

C15H19NO3S2 — CID 135152283

IUPAC1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCSC(=S)Oc1ccc2c(c1)CN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C15H19NO3S2/c1-15(2,3)12-11-6-5-10(19-14(20)21-4)7-9(11)8-16(12)13(17)18/h5-7,12H,8H2,1-4H3,(H,17,18)
InChIKeyYUBKRUVTPOFHPN-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.29
Rot. Bonds1

About 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid

1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 135152283) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID135152283
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid
SMILESCSC(=S)Oc1ccc2c(c1)CN(C(=O)O)C2C(C)(C)C
InChIInChI=1S/C15H19NO3S2/c1-15(2,3)12-11-6-5-10(19-14(20)21-4)7-9(11)8-16(12)13(17)18/h5-7,12H,8H2,1-4H3,(H,17,18)
InChIKeyYUBKRUVTPOFHPN-UHFFFAOYSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid (CID 135152283) is 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid is CSC(=S)Oc1ccc2c(c1)CN(C(=O)O)C2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is YUBKRUVTPOFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-15(2,3)12-11-6-5-10(19-14(20)21-4)7-9(11)8-16(12)13(17)18/h5-7,12H,8H2,1-4H3,(H,17,18).
What are the key properties of 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid?
1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 325.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methylsulfanylcarbothioyloxy-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 135152283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).