ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine

C27H45NO2S2 — CID 143604426

IUPACethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine
SMILESCC.CCCCC(C)C.CS(=O)(=O)S1=CC=C(c2ccc(CCN3CCCC3)cc2)C=C1
InChIInChI=1S/C18H23NO2S2.C7H16.C2H6/c1-23(20,21)22-14-9-18(10-15-22)17-6-4-16(5-7-17)8-13-19-11-2-3-12-19;1-4-5-6-7(2)3;1-2/h4-7,9-10,14-15H,2-3,8,11-13H2,1H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyFCVNUXHBNOMVGD-UHFFFAOYSA-N
MW479.80 g/mol
LogP7.13
Rot. Bonds8

About ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine

ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine (PubChem CID 143604426) has the molecular formula C27H45NO2S2 and a molecular weight of 479.80 g/mol. Its IUPAC name is ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Nameethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine
PubChem CID143604426
Molecular FormulaC27H45NO2S2
Molecular Weight479.80 g/mol
Exact Mass479.29
IUPAC Nameethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine
SMILESCC.CCCCC(C)C.CS(=O)(=O)S1=CC=C(c2ccc(CCN3CCCC3)cc2)C=C1
InChIInChI=1S/C18H23NO2S2.C7H16.C2H6/c1-23(20,21)22-14-9-18(10-15-22)17-6-4-16(5-7-17)8-13-19-11-2-3-12-19;1-4-5-6-7(2)3;1-2/h4-7,9-10,14-15H,2-3,8,11-13H2,1H3;7H,4-6H2,1-3H3;1-2H3
InChIKeyFCVNUXHBNOMVGD-UHFFFAOYSA-N
XLogP7.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine?
The IUPAC name of ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine (CID 143604426) is ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine.
What is the SMILES notation for ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine?
The canonical SMILES for ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine is CC.CCCCC(C)C.CS(=O)(=O)S1=CC=C(c2ccc(CCN3CCCC3)cc2)C=C1.
What is the InChIKey of ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine?
The InChIKey is FCVNUXHBNOMVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2.C7H16.C2H6/c1-23(20,21)22-14-9-18(10-15-22)17-6-4-16(5-7-17)8-13-19-11-2-3-12-19;1-4-5-6-7(2)3;1-2/h4-7,9-10,14-15H,2-3,8,11-13H2,1H3;7H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine?
ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine has a molecular weight of 479.80 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylhexane;1-[2-[4-(1-methylsulfonylthiopyran-4-yl)phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 143604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).