(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate

C16H26Cl2N2O8S2 — CID 3747571

IUPAC(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OC1CS(=O)(=O)CC1Cl)OC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C16H26Cl2N2O8S2/c17-11-7-29(23,24)9-13(11)27-15(21)19-5-3-1-2-4-6-20-16(22)28-14-10-30(25,26)8-12(14)18/h11-14H,1-10H2,(H,19,21)(H,20,22)
InChIKeyJCEBBZXUKSUEDW-UHFFFAOYSA-N
MW509.43 g/mol
LogP0.81
Rot. Bonds9

About (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate

(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 3747571) has the molecular formula C16H26Cl2N2O8S2 and a molecular weight of 509.43 g/mol. Its IUPAC name is (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID3747571
Molecular FormulaC16H26Cl2N2O8S2
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OC1CS(=O)(=O)CC1Cl)OC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C16H26Cl2N2O8S2/c17-11-7-29(23,24)9-13(11)27-15(21)19-5-3-1-2-4-6-20-16(22)28-14-10-30(25,26)8-12(14)18/h11-14H,1-10H2,(H,19,21)(H,20,22)
InChIKeyJCEBBZXUKSUEDW-UHFFFAOYSA-N
XLogP0.81
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate (CID 3747571) is (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate is O=C(NCCCCCCNC(=O)OC1CS(=O)(=O)CC1Cl)OC1CS(=O)(=O)CC1Cl.
What is the InChIKey of (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is JCEBBZXUKSUEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2N2O8S2/c17-11-7-29(23,24)9-13(11)27-15(21)19-5-3-1-2-4-6-20-16(22)28-14-10-30(25,26)8-12(14)18/h11-14H,1-10H2,(H,19,21)(H,20,22).
What are the key properties of (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate?
(4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 509.43 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,1-dioxothiolan-3-yl) N-[6-[(4-chloro-1,1-dioxothiolan-3-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 3747571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).