sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate

C31H44BrN2NaO9S2 — CID 159738211

IUPACsodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCSC(=O)c1ccccc1.O=C(S)c1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C15H21NO3S.C8H16BrNO2.C7H6OS.CH2O3.Na/c1-15(2,3)19-14(18)16-10-7-11-20-13(17)12-8-5-4-6-9-12;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9)6-4-2-1-3-5-6;2-1-4-3;/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18);4-6H2,1-3H3,(H,10,11);1-5H,(H,8,9);1,3H;/q;;;;+1/p-1
InChIKeyNCCKPEJMLFICFR-UHFFFAOYSA-M
MW755.73 g/mol
LogP2.97
Rot. Bonds10

About sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate

sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate (PubChem CID 159738211) has the molecular formula C31H44BrN2NaO9S2 and a molecular weight of 755.73 g/mol. Its IUPAC name is sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate.

Molecular Properties

Compound Namesodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate
PubChem CID159738211
Molecular FormulaC31H44BrN2NaO9S2
Molecular Weight755.73 g/mol
Exact Mass754.16
IUPAC Namesodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCSC(=O)c1ccccc1.O=C(S)c1ccccc1.O=CO[O-].[Na+]
InChIInChI=1S/C15H21NO3S.C8H16BrNO2.C7H6OS.CH2O3.Na/c1-15(2,3)19-14(18)16-10-7-11-20-13(17)12-8-5-4-6-9-12;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9)6-4-2-1-3-5-6;2-1-4-3;/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18);4-6H2,1-3H3,(H,10,11);1-5H,(H,8,9);1,3H;/q;;;;+1/p-1
InChIKeyNCCKPEJMLFICFR-UHFFFAOYSA-M
XLogP2.97
TPSA160.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.73
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
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tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
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tert-butyl N-(7-phenylhept-6-ynyl)carbamate
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CID 67590944

Frequently Asked Questions

What is the IUPAC name of sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate?
The IUPAC name of sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate (CID 159738211) is sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate.
What is the SMILES notation for sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate?
The canonical SMILES for sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate is CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCSC(=O)c1ccccc1.O=C(S)c1ccccc1.O=CO[O-].[Na+].
What is the InChIKey of sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate?
The InChIKey is NCCKPEJMLFICFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO3S.C8H16BrNO2.C7H6OS.CH2O3.Na/c1-15(2,3)19-14(18)16-10-7-11-20-13(17)12-8-5-4-6-9-12;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9)6-4-2-1-3-5-6;2-1-4-3;/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,18);4-6H2,1-3H3,(H,10,11);1-5H,(H,8,9);1,3H;/q;;;;+1/p-1.
What are the key properties of sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate?
sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate has a molecular weight of 755.73 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenecarbothioic S-acid;tert-butyl N-(3-bromopropyl)carbamate;S-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] benzenecarbothioate;oxido formate is sourced from PubChem (CID 159738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).