CID 167558109

C18H35BNO3S2 — CID 167558109

IUPAC—
SMILESCC(C)[B]/C=C/CNC(=O)OCCOCSSC(C)(C)CCC(C)C
InChIInChI=1S/C18H35BNO3S2/c1-15(2)8-9-18(5,6)25-24-14-22-12-13-23-17(21)20-11-7-10-19-16(3)4/h7,10,15-16H,8-9,11-14H2,1-6H3,(H,20,21)/b10-7+
InChIKeyWDUGROJDCPFHMG-JXMROGBWSA-N
MW388.43 g/mol
LogP5.33
Rot. Bonds14

About CID 167558109

CID 167558109 (PubChem CID 167558109) has the molecular formula C18H35BNO3S2 and a molecular weight of 388.43 g/mol.

Molecular Properties

Compound NameCID 167558109
PubChem CID167558109
Molecular FormulaC18H35BNO3S2
Molecular Weight388.43 g/mol
Exact Mass388.22
IUPAC Name—
SMILESCC(C)[B]/C=C/CNC(=O)OCCOCSSC(C)(C)CCC(C)C
InChIInChI=1S/C18H35BNO3S2/c1-15(2)8-9-18(5,6)25-24-14-22-12-13-23-17(21)20-11-7-10-19-16(3)4/h7,10,15-16H,8-9,11-14H2,1-6H3,(H,20,21)/b10-7+
InChIKeyWDUGROJDCPFHMG-JXMROGBWSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate
CID 139445122
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
N-tert-butyl-2-(2-methoxyethoxymethyldisulfanyl)-2-methylpropan-1-amine;propan-2-yl formate
CID 156841701
[3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate
CID 159439451
(3-methoxy-3-methylbutyl) N-[(2E,6Z)-nona-2,6-dienyl]carbamate
CID 58895290
butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 154942520
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
CID 138487255
2-(2-methylpropoxy)ethyl N-(2-aminoethyl)carbamate;hydroiodide
CID 173355847
3-[2-(prop-2-enylcarbamoyloxy)ethoxy]propanoic acid
CID 155175290
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920

Frequently Asked Questions

What is the IUPAC name of CID 167558109?
The IUPAC name of CID 167558109 (CID 167558109) is not available.
What is the SMILES notation for CID 167558109?
The canonical SMILES for CID 167558109 is CC(C)[B]/C=C/CNC(=O)OCCOCSSC(C)(C)CCC(C)C.
What is the InChIKey of CID 167558109?
The InChIKey is WDUGROJDCPFHMG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H35BNO3S2/c1-15(2)8-9-18(5,6)25-24-14-22-12-13-23-17(21)20-11-7-10-19-16(3)4/h7,10,15-16H,8-9,11-14H2,1-6H3,(H,20,21)/b10-7+.
What are the key properties of CID 167558109?
CID 167558109 has a molecular weight of 388.43 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167558109 is sourced from PubChem (CID 167558109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).