(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

C13H24ClNO5S — CID 43827660

IUPAC(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESCCCOCCC(CCl)OC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H24ClNO5S/c1-2-5-19-6-3-12(8-14)20-13(16)15-9-11-4-7-21(17,18)10-11/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyFPECWYVCQLCTDY-UHFFFAOYSA-N
MW341.86 g/mol
LogP1.57
Rot. Bonds9

About (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate

(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (PubChem CID 43827660) has the molecular formula C13H24ClNO5S and a molecular weight of 341.86 g/mol. Its IUPAC name is (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.

Molecular Properties

Compound Name(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
PubChem CID43827660
Molecular FormulaC13H24ClNO5S
Molecular Weight341.86 g/mol
Exact Mass341.11
IUPAC Name(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
SMILESCCCOCCC(CCl)OC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H24ClNO5S/c1-2-5-19-6-3-12(8-14)20-13(16)15-9-11-4-7-21(17,18)10-11/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyFPECWYVCQLCTDY-UHFFFAOYSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
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
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
[(E)-1-cyclopropylethylideneamino] N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43827573
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
O-(1-chloro-4-propoxybutan-2-yl) N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioate
CID 43827664
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451

Frequently Asked Questions

What is the IUPAC name of (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The IUPAC name of (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate (CID 43827660) is (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate.
What is the SMILES notation for (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The canonical SMILES for (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is CCCOCCC(CCl)OC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
The InChIKey is FPECWYVCQLCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO5S/c1-2-5-19-6-3-12(8-14)20-13(16)15-9-11-4-7-21(17,18)10-11/h11-12H,2-10H2,1H3,(H,15,16).
What are the key properties of (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate?
(1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate has a molecular weight of 341.86 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-propoxybutan-2-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamate is sourced from PubChem (CID 43827660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).