dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate

C18H35NO4S — CID 94854222

IUPACdodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-23-18(20)19-15-17-12-14-24(21,22)16-17/h17H,2-16H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyGMBKEAIZBSIRMJ-KRWDZBQOSA-N
MW361.55 g/mol
LogP4.07
Rot. Bonds13

About dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate

dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate (PubChem CID 94854222) has the molecular formula C18H35NO4S and a molecular weight of 361.55 g/mol. Its IUPAC name is dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate.

Molecular Properties

Compound Namedodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
PubChem CID94854222
Molecular FormulaC18H35NO4S
Molecular Weight361.55 g/mol
Exact Mass361.23
IUPAC Namedodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
SMILESCCCCCCCCCCCCOC(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-23-18(20)19-15-17-12-14-24(21,22)16-17/h17H,2-16H2,1H3,(H,19,20)/t17-/m0/s1
InChIKeyGMBKEAIZBSIRMJ-KRWDZBQOSA-N
XLogP4.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
CID 110706112
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492
(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827660
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The IUPAC name of dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate (CID 94854222) is dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate.
What is the SMILES notation for dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The canonical SMILES for dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate is CCCCCCCCCCCCOC(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The InChIKey is GMBKEAIZBSIRMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H35NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-23-18(20)19-15-17-12-14-24(21,22)16-17/h17H,2-16H2,1H3,(H,19,20)/t17-/m0/s1.
What are the key properties of dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate has a molecular weight of 361.55 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate is sourced from PubChem (CID 94854222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).