methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione

C37H56N2O3S — CID 145498501

IUPACmethanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2cccc3ccccc23)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.CS
InChIInChI=1S/C36H52N2O3.CH4S/c1-25(24-34(5,6)36(9,10)35(7,8)33(2,3)4)22-27-23-30(39)38(31(27)40)19-18-37-20-21-41-32(37)29-17-13-15-26-14-11-12-16-28(26)29;1-2/h11-17,27,32H,1,18-24H2,2-10H3;2H,1H3
InChIKeyZSPKBPSADDKJRQ-UHFFFAOYSA-N
MW608.93 g/mol
LogP8.55
Rot. Bonds10

About methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione

methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione (PubChem CID 145498501) has the molecular formula C37H56N2O3S and a molecular weight of 608.93 g/mol. Its IUPAC name is methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Namemethanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione
PubChem CID145498501
Molecular FormulaC37H56N2O3S
Molecular Weight608.93 g/mol
Exact Mass608.40
IUPAC Namemethanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2cccc3ccccc23)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.CS
InChIInChI=1S/C36H52N2O3.CH4S/c1-25(24-34(5,6)36(9,10)35(7,8)33(2,3)4)22-27-23-30(39)38(31(27)40)19-18-37-20-21-41-32(37)29-17-13-15-26-14-11-12-16-28(26)29;1-2/h11-17,27,32H,1,18-24H2,2-10H3;2H,1H3
InChIKeyZSPKBPSADDKJRQ-UHFFFAOYSA-N
XLogP8.55
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione?
The IUPAC name of methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione (CID 145498501) is methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione.
What is the SMILES notation for methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione?
The canonical SMILES for methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione is C=C(CC1CC(=O)N(CCN2CCOC2c2cccc3ccccc23)C1=O)CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C.CS.
What is the InChIKey of methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione?
The InChIKey is ZSPKBPSADDKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3.CH4S/c1-25(24-34(5,6)36(9,10)35(7,8)33(2,3)4)22-27-23-30(39)38(31(27)40)19-18-37-20-21-41-32(37)29-17-13-15-26-14-11-12-16-28(26)29;1-2/h11-17,27,32H,1,18-24H2,2-10H3;2H,1H3.
What are the key properties of methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione?
methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione has a molecular weight of 608.93 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;1-[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,5,5,6,6,7,7-octamethyl-2-methylideneoctyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 145498501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).