(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine

C30H29IN2OS — CID 89359827

IUPAC(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
SMILESICc1ccc(-c2cccnc2S[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C30H29IN2OS/c31-20-23-13-15-25(16-14-23)27-12-7-17-32-30(27)35-29(26-10-5-2-6-11-26)28-22-33(18-19-34-28)21-24-8-3-1-4-9-24/h1-17,28-29H,18-22H2/t28-,29-/m0/s1
InChIKeyDNWZULQJVYHZSM-VMPREFPWSA-N
MW592.55 g/mol
LogP7.42
Rot. Bonds8

About (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine

(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine (PubChem CID 89359827) has the molecular formula C30H29IN2OS and a molecular weight of 592.55 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
PubChem CID89359827
Molecular FormulaC30H29IN2OS
Molecular Weight592.55 g/mol
Exact Mass592.10
IUPAC Name(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
SMILESICc1ccc(-c2cccnc2S[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C30H29IN2OS/c31-20-23-13-15-25(16-14-23)27-12-7-17-32-30(27)35-29(26-10-5-2-6-11-26)28-22-33(18-19-34-28)21-24-8-3-1-4-9-24/h1-17,28-29H,18-22H2/t28-,29-/m0/s1
InChIKeyDNWZULQJVYHZSM-VMPREFPWSA-N
XLogP7.42
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The IUPAC name of (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine (CID 89359827) is (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine.
What is the SMILES notation for (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The canonical SMILES for (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine is ICc1ccc(-c2cccnc2S[C@@H](c2ccccc2)[C@@H]2CN(Cc3ccccc3)CCO2)cc1.
What is the InChIKey of (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The InChIKey is DNWZULQJVYHZSM-VMPREFPWSA-N. The full InChI is InChI=1S/C30H29IN2OS/c31-20-23-13-15-25(16-14-23)27-12-7-17-32-30(27)35-29(26-10-5-2-6-11-26)28-22-33(18-19-34-28)21-24-8-3-1-4-9-24/h1-17,28-29H,18-22H2/t28-,29-/m0/s1.
What are the key properties of (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
(2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine has a molecular weight of 592.55 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[(S)-[3-[4-(iodomethyl)phenyl]-2-pyridinyl]sulfanyl-phenylmethyl]morpholine is sourced from PubChem (CID 89359827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).