6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine

C28H26N2O2S2 — CID 139090102

IUPAC6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine
SMILESCc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1.Cc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1
InChIInChI=1S/2C14H13NOS/c2*1-11-4-6-13(7-5-11)17(16)14-9-12-3-2-8-15(12)10-14/h2*2-7,9-10H,8H2,1H3/t2*17-/m00/s1
InChIKeyBABDXWSQRFXNSV-USPCTWCJSA-N
MW486.66 g/mol
LogP5.98
Rot. Bonds4

About 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine

6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine (PubChem CID 139090102) has the molecular formula C28H26N2O2S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine.

Molecular Properties

Compound Name6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine
PubChem CID139090102
Molecular FormulaC28H26N2O2S2
Molecular Weight486.66 g/mol
Exact Mass486.14
IUPAC Name6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine
SMILESCc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1.Cc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1
InChIInChI=1S/2C14H13NOS/c2*1-11-4-6-13(7-5-11)17(16)14-9-12-3-2-8-15(12)10-14/h2*2-7,9-10H,8H2,1H3/t2*17-/m00/s1
InChIKeyBABDXWSQRFXNSV-USPCTWCJSA-N
XLogP5.98
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine?
The IUPAC name of 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine (CID 139090102) is 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine.
What is the SMILES notation for 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine?
The canonical SMILES for 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine is Cc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1.Cc1ccc([S@](=O)c2cc3n(c2)CC=C3)cc1.
What is the InChIKey of 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine?
The InChIKey is BABDXWSQRFXNSV-USPCTWCJSA-N. The full InChI is InChI=1S/2C14H13NOS/c2*1-11-4-6-13(7-5-11)17(16)14-9-12-3-2-8-15(12)10-14/h2*2-7,9-10H,8H2,1H3/t2*17-/m00/s1.
What are the key properties of 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine?
6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine has a molecular weight of 486.66 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine is sourced from PubChem (CID 139090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).