O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate

C28H54N2O2S2 — CID 118660533

IUPACO-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate
SMILESCCCCCCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C28H54N2O2S2/c1-6-8-10-12-14-16-18-32-25(33)24(29)28(5)21-23(20-27(3,4)22-28)30-26(31)34-19-17-15-13-11-9-7-2/h23-24H,6-22,29H2,1-5H3,(H,30,31)
InChIKeyDGLAUDDAAKGSPY-UHFFFAOYSA-N
MW514.89 g/mol
LogP8.41
Rot. Bonds17

About O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate

O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate (PubChem CID 118660533) has the molecular formula C28H54N2O2S2 and a molecular weight of 514.89 g/mol. Its IUPAC name is O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate.

Molecular Properties

Compound NameO-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate
PubChem CID118660533
Molecular FormulaC28H54N2O2S2
Molecular Weight514.89 g/mol
Exact Mass514.36
IUPAC NameO-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate
SMILESCCCCCCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C28H54N2O2S2/c1-6-8-10-12-14-16-18-32-25(33)24(29)28(5)21-23(20-27(3,4)22-28)30-26(31)34-19-17-15-13-11-9-7-2/h23-24H,6-22,29H2,1-5H3,(H,30,31)
InChIKeyDGLAUDDAAKGSPY-UHFFFAOYSA-N
XLogP8.41
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.89
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

O-nonyl 2-amino-2-[1,3,3-trimethyl-5-(nonylsulfanylcarbonylamino)cyclohexyl]ethanethioate
CID 118660530
O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate
CID 118660472
dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 88686919
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
CID 118660514
1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 88936917
butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 88612643
2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 112639940
(2S)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 103951340
2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride
CID 174797397
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663

Frequently Asked Questions

What is the IUPAC name of O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate?
The IUPAC name of O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate (CID 118660533) is O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate.
What is the SMILES notation for O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate?
The canonical SMILES for O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate is CCCCCCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCCCCCC)CC(C)(C)C1.
What is the InChIKey of O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate?
The InChIKey is DGLAUDDAAKGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O2S2/c1-6-8-10-12-14-16-18-32-25(33)24(29)28(5)21-23(20-27(3,4)22-28)30-26(31)34-19-17-15-13-11-9-7-2/h23-24H,6-22,29H2,1-5H3,(H,30,31).
What are the key properties of O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate?
O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate has a molecular weight of 514.89 g/mol, XLogP of 8.41, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-octyl 2-amino-2-[1,3,3-trimethyl-5-(octylsulfanylcarbonylamino)cyclohexyl]ethanethioate is sourced from PubChem (CID 118660533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).