[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

C31H41NO5S2 — CID 76625034

IUPAC[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]C(C(=O)OCCC(C)(C)O)=C1Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1
InChIInChI=1S/C31H41NO5S2/c1-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(33)37-24-16-7-19(2)26-27(24)39-30(38-26)25(32-5)29(34)36-18-17-31(3,4)35/h7,16,20-23,35H,6,8-15,17-18H2,1-4H3
InChIKeyRABHRZQJZUQRRC-UHFFFAOYSA-N
MW571.81 g/mol
LogP7.91
Rot. Bonds8

About [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate

[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 76625034) has the molecular formula C31H41NO5S2 and a molecular weight of 571.81 g/mol. Its IUPAC name is [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID76625034
Molecular FormulaC31H41NO5S2
Molecular Weight571.81 g/mol
Exact Mass571.24
IUPAC Name[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]C(C(=O)OCCC(C)(C)O)=C1Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1
InChIInChI=1S/C31H41NO5S2/c1-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(33)37-24-16-7-19(2)26-27(24)39-30(38-26)25(32-5)29(34)36-18-17-31(3,4)35/h7,16,20-23,35H,6,8-15,17-18H2,1-4H3
InChIKeyRABHRZQJZUQRRC-UHFFFAOYSA-N
XLogP7.91
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[1-isocyano-2-(3-methoxy-3-methylbutoxy)-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 123375810
[(2R)-21-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-24-(4-pentylcyclohexanecarbonyl)oxy-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaen-18-yl] 4-pentylcyclohexane-1-carboxylate
CID 123359859
(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
CID 89176025
4-prop-2-enylperoxybutyl 4-[4-[[(2E)-2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-7-[4-[4-(4-prop-2-enoyloxybutylperoxymethyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
CID 123149324
4-O-[4-[[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 140762035
[2-[1-isocyano-2-(methylamino)-2-oxoethylidene]-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 58445451
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213
[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
CID 89222161
[2-(1-ethoxy-4,4-dimethyl-1,3-dioxopentan-2-ylidene)-4-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methylcyclohexane-1-carboxylate
CID 59501868
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765540
4-O-[2-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291084

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 76625034) is [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is [C-]#[N+]C(C(=O)OCCC(C)(C)O)=C1Sc2c(C)ccc(OC(=O)C3CCC(C4CCC(CC)CC4)CC3)c2S1.
What is the InChIKey of [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is RABHRZQJZUQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO5S2/c1-6-20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(33)37-24-16-7-19(2)26-27(24)39-30(38-26)25(32-5)29(34)36-18-17-31(3,4)35/h7,16,20-23,35H,6,8-15,17-18H2,1-4H3.
What are the key properties of [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
[2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 571.81 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-hydroxy-3-methylbutoxy)-1-isocyano-2-oxoethylidene]-7-methyl-1,3-benzodithiol-4-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 76625034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).