methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate

C23H39O4PS2 — CID 164686159

IUPACmethyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate
SMILESCOC(=O)CSP(=S)(OC1C2(C)CCC(C2)C1(C)C)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C23H39O4PS2/c1-20(2)15-8-10-22(5,12-15)18(20)26-28(29,30-14-17(24)25-7)27-19-21(3,4)16-9-11-23(19,6)13-16/h15-16,18-19H,8-14H2,1-7H3
InChIKeyKCSCOJZSYNXSGT-UHFFFAOYSA-N
MW474.67 g/mol
LogP6.58
Rot. Bonds7

About methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate

methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate (PubChem CID 164686159) has the molecular formula C23H39O4PS2 and a molecular weight of 474.67 g/mol. Its IUPAC name is methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate
PubChem CID164686159
Molecular FormulaC23H39O4PS2
Molecular Weight474.67 g/mol
Exact Mass474.20
IUPAC Namemethyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate
SMILESCOC(=O)CSP(=S)(OC1C2(C)CCC(C2)C1(C)C)OC1C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C23H39O4PS2/c1-20(2)15-8-10-22(5,12-15)18(20)26-28(29,30-14-17(24)25-7)27-19-21(3,4)16-9-11-23(19,6)13-16/h15-16,18-19H,8-14H2,1-7H3
InChIKeyKCSCOJZSYNXSGT-UHFFFAOYSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
methyl 2-di(propan-2-yloxy)phosphinothioylsulfanylacetate
CID 101152507
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
CID 130018039
1,1-diethyl-3-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)urea
CID 113239651
methyl 2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 115400720
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
CID 101152253
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
3-amino-2-methoxy-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 106112965
3-amino-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
CID 64676714
2-hydroxyethyl N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 79345831
tert-butyl N-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]carbamate
CID 107237375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate?
The IUPAC name of methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate (CID 164686159) is methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate?
The canonical SMILES for methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate is COC(=O)CSP(=S)(OC1C2(C)CCC(C2)C1(C)C)OC1C2(C)CCC(C2)C1(C)C.
What is the InChIKey of methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate?
The InChIKey is KCSCOJZSYNXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39O4PS2/c1-20(2)15-8-10-22(5,12-15)18(20)26-28(29,30-14-17(24)25-7)27-19-21(3,4)16-9-11-23(19,6)13-16/h15-16,18-19H,8-14H2,1-7H3.
What are the key properties of methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate?
methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate has a molecular weight of 474.67 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]phosphinothioylsulfanyl]acetate is sourced from PubChem (CID 164686159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).