N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine

C14H27NO3S — CID 64728846

IUPACN-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
SMILESCC1CC(C)CC(OCCNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H27NO3S/c1-11-7-12(2)9-14(8-11)18-5-4-15-13-3-6-19(16,17)10-13/h11-15H,3-10H2,1-2H3
InChIKeyQCVCCORWLNUABX-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine

N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine (PubChem CID 64728846) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
PubChem CID64728846
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameN-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine
SMILESCC1CC(C)CC(OCCNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H27NO3S/c1-11-7-12(2)9-14(8-11)18-5-4-15-13-3-6-19(16,17)10-13/h11-15H,3-10H2,1-2H3
InChIKeyQCVCCORWLNUABX-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.60
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

N-[2-(1,1-dioxothiolan-3-yl)oxyethyl]-1,1-dioxothiolan-3-amine
CID 46398595
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
1-[(1,1-dioxothiolan-3-yl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60633977
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633936
N-(3-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine (CID 64728846) is N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine is CC1CC(C)CC(OCCNC2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QCVCCORWLNUABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-11-7-12(2)9-14(8-11)18-5-4-15-13-3-6-19(16,17)10-13/h11-15H,3-10H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine?
N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 289.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylcyclohexyl)oxyethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 64728846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).