[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate

C33H48N2O3S3 — CID 164935520

IUPAC[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)SCCC2CN2C)cc(CCCCC)cc1OC(=S)SCCC1CN1C
InChIInChI=1S/C33H48N2O3S3/c1-7-8-9-10-24-18-29(37-32(36)40-15-13-25-20-34(25)5)31(28-17-23(4)11-12-27(28)22(2)3)30(19-24)38-33(39)41-16-14-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3/t25?,26?,27-,28+,34?,35?/m0/s1
InChIKeyADTOWTSANXEBTA-MSSCBDPCSA-N
MW616.96 g/mol
LogP8.47
Rot. Bonds14

About [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate

[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate (PubChem CID 164935520) has the molecular formula C33H48N2O3S3 and a molecular weight of 616.96 g/mol. Its IUPAC name is [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate.

Molecular Properties

Compound Name[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate
PubChem CID164935520
Molecular FormulaC33H48N2O3S3
Molecular Weight616.96 g/mol
Exact Mass616.28
IUPAC Name[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)SCCC2CN2C)cc(CCCCC)cc1OC(=S)SCCC1CN1C
InChIInChI=1S/C33H48N2O3S3/c1-7-8-9-10-24-18-29(37-32(36)40-15-13-25-20-34(25)5)31(28-17-23(4)11-12-27(28)22(2)3)30(19-24)38-33(39)41-16-14-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3/t25?,26?,27-,28+,34?,35?/m0/s1
InChIKeyADTOWTSANXEBTA-MSSCBDPCSA-N
XLogP8.47
TPSA41.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(1-methylaziridin-2-yl)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(1-methylaziridin-2-yl)propanoate
CID 155748620
O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-(oxiran-2-yl)propylsulfanylmethanethioate
CID 164935612
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 5-(1-methylaziridin-2-yl)pentanoate
CID 155447794
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2,2-dimethyl-4-(1-methylaziridin-2-yl)butanoate
CID 155447783
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
trimethyl-[2-[2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-[2-(trimethylazaniumyl)acetyl]oxyphenoxy]-2-oxoethyl]azanium
CID 76691111
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] N-(hydroxycarbamoyl)carbamate
CID 155448170
CID 167675382
CID 167675382
[3-[3-(dimethylamino)propanoyloxy]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(dimethylamino)propanoate
CID 25177095

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate?
The IUPAC name of [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate (CID 164935520) is [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate.
What is the SMILES notation for [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate?
The canonical SMILES for [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)SCCC2CN2C)cc(CCCCC)cc1OC(=S)SCCC1CN1C.
What is the InChIKey of [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate?
The InChIKey is ADTOWTSANXEBTA-MSSCBDPCSA-N. The full InChI is InChI=1S/C33H48N2O3S3/c1-7-8-9-10-24-18-29(37-32(36)40-15-13-25-20-34(25)5)31(28-17-23(4)11-12-27(28)22(2)3)30(19-24)38-33(39)41-16-14-26-21-35(26)6/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3/t25?,26?,27-,28+,34?,35?/m0/s1.
What are the key properties of [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate?
[3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate has a molecular weight of 616.96 g/mol, XLogP of 8.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-methylaziridin-2-yl)ethylsulfanylcarbothioyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethylsulfanylformate is sourced from PubChem (CID 164935520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).