(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine

C18H19Cl2NOS — CID 97115183

IUPAC(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine
SMILESC[S@@](=O)c1ccc(CN[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc1
InChIInChI=1S/C18H19Cl2NOS/c1-23(22)15-7-2-12(3-8-15)11-21-18(13-4-5-13)14-6-9-16(19)17(20)10-14/h2-3,6-10,13,18,21H,4-5,11H2,1H3/t18-,23+/m0/s1
InChIKeyOPZPPYUQQSQXAT-FDDCHVKYSA-N
MW368.33 g/mol
LogP4.97
Rot. Bonds6

About (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine

(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine (PubChem CID 97115183) has the molecular formula C18H19Cl2NOS and a molecular weight of 368.33 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine
PubChem CID97115183
Molecular FormulaC18H19Cl2NOS
Molecular Weight368.33 g/mol
Exact Mass367.06
IUPAC Name(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine
SMILESC[S@@](=O)c1ccc(CN[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc1
InChIInChI=1S/C18H19Cl2NOS/c1-23(22)15-7-2-12(3-8-15)11-21-18(13-4-5-13)14-6-9-16(19)17(20)10-14/h2-3,6-10,13,18,21H,4-5,11H2,1H3/t18-,23+/m0/s1
InChIKeyOPZPPYUQQSQXAT-FDDCHVKYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine?
The IUPAC name of (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine (CID 97115183) is (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine?
The canonical SMILES for (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine is C[S@@](=O)c1ccc(CN[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc1.
What is the InChIKey of (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine?
The InChIKey is OPZPPYUQQSQXAT-FDDCHVKYSA-N. The full InChI is InChI=1S/C18H19Cl2NOS/c1-23(22)15-7-2-12(3-8-15)11-21-18(13-4-5-13)14-6-9-16(19)17(20)10-14/h2-3,6-10,13,18,21H,4-5,11H2,1H3/t18-,23+/m0/s1.
What are the key properties of (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine?
(1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine has a molecular weight of 368.33 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-1-(3,4-dichlorophenyl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]methanamine is sourced from PubChem (CID 97115183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).