[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine

C17H20ClNOS — CID 102670629

IUPAC[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
SMILESCC(C)c1ccc(S(=O)Cc2ccc(CN)cc2Cl)cc1
InChIInChI=1S/C17H20ClNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyXWRXFRYZMCRQFU-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.23
Rot. Bonds5

About [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine

[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine (PubChem CID 102670629) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
PubChem CID102670629
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
SMILESCC(C)c1ccc(S(=O)Cc2ccc(CN)cc2Cl)cc1
InChIInChI=1S/C17H20ClNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,10-11,19H2,1-2H3
InChIKeyXWRXFRYZMCRQFU-UHFFFAOYSA-N
XLogP4.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine (CID 102670629) is [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine is CC(C)c1ccc(S(=O)Cc2ccc(CN)cc2Cl)cc1.
What is the InChIKey of [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine?
The InChIKey is XWRXFRYZMCRQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-12(2)14-5-7-16(8-6-14)21(20)11-15-4-3-13(10-19)9-17(15)18/h3-9,12H,10-11,19H2,1-2H3.
What are the key properties of [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine?
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine has a molecular weight of 321.87 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine is sourced from PubChem (CID 102670629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).