tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate

C16H33NO4S2 — CID 5052278

IUPACtert-butyl N-(10-methoxysulfonothioyldecyl)carbamate
SMILESCOS(=O)(=S)CCCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO4S2/c1-16(2,3)21-15(18)17-13-11-9-7-5-6-8-10-12-14-23(19,22)20-4/h5-14H2,1-4H3,(H,17,18)
InChIKeyXTDCWEDAOPMSPP-UHFFFAOYSA-N
MW367.58 g/mol
LogP3.94
Rot. Bonds12

About tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate

tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate (PubChem CID 5052278) has the molecular formula C16H33NO4S2 and a molecular weight of 367.58 g/mol. Its IUPAC name is tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(10-methoxysulfonothioyldecyl)carbamate
PubChem CID5052278
Molecular FormulaC16H33NO4S2
Molecular Weight367.58 g/mol
Exact Mass367.19
IUPAC Nametert-butyl N-(10-methoxysulfonothioyldecyl)carbamate
SMILESCOS(=O)(=S)CCCCCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H33NO4S2/c1-16(2,3)21-15(18)17-13-11-9-7-5-6-8-10-12-14-23(19,22)20-4/h5-14H2,1-4H3,(H,17,18)
InChIKeyXTDCWEDAOPMSPP-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-nonylcarbamate;ethane
CID 168941348
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]azanide
CID 54708081
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate?
The IUPAC name of tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate (CID 5052278) is tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate.
What is the SMILES notation for tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate?
The canonical SMILES for tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate is COS(=O)(=S)CCCCCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate?
The InChIKey is XTDCWEDAOPMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4S2/c1-16(2,3)21-15(18)17-13-11-9-7-5-6-8-10-12-14-23(19,22)20-4/h5-14H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate?
tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate has a molecular weight of 367.58 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(10-methoxysulfonothioyldecyl)carbamate is sourced from PubChem (CID 5052278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).