(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate

C12H22N2O4S2 — CID 75632443

IUPAC(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCC1CSCCS(=O)(=O)N1
InChIInChI=1S/C12H22N2O4S2/c15-12(13-10-4-2-1-3-5-10)18-8-11-9-19-6-7-20(16,17)14-11/h10-11,14H,1-9H2,(H,13,15)
InChIKeyJIBPORWWYUABPT-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.08
Rot. Bonds3

About (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate

(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate (PubChem CID 75632443) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate
PubChem CID75632443
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCC1CSCCS(=O)(=O)N1
InChIInChI=1S/C12H22N2O4S2/c15-12(13-10-4-2-1-3-5-10)18-8-11-9-19-6-7-20(16,17)14-11/h10-11,14H,1-9H2,(H,13,15)
InChIKeyJIBPORWWYUABPT-UHFFFAOYSA-N
XLogP1.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methoxycarbonylamino]benzoate
CID 51359613
[(2R)-pyrrolidin-2-yl]methyl N-cyclohexylcarbamate
CID 97048112
3-(pyrrolidin-1-ylmethyl)-1,5,2-dithiazepane 1,1-dioxide
CID 75632447
2-bromoethyl N-cyclohexylcarbamate
CID 112683003
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
2-aminoethyl N-cyclohexylcarbamate;molecular hydrogen
CID 159671742
benzyl N-(1,1-dioxothian-4-yl)carbamate;benzyl N-(thian-4-yl)carbamate
CID 161051736
methyl N-cyclohexadecylcarbamate
CID 131977131
ethyl N-(thian-4-yl)carbamate
CID 115599837
N-cyclohexylthiolane-3-carboxamide
CID 64590364
3-methylbutyl N-cyclohexylcarbamate
CID 86243713
octadecyl N-cyclohexylcarbamate
CID 70449091

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate?
The IUPAC name of (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate (CID 75632443) is (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate.
What is the SMILES notation for (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate?
The canonical SMILES for (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OCC1CSCCS(=O)(=O)N1.
What is the InChIKey of (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate?
The InChIKey is JIBPORWWYUABPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c15-12(13-10-4-2-1-3-5-10)18-8-11-9-19-6-7-20(16,17)14-11/h10-11,14H,1-9H2,(H,13,15).
What are the key properties of (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate?
(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate has a molecular weight of 322.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl N-cyclohexylcarbamate is sourced from PubChem (CID 75632443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).