N-butyl-1,1-dioxothiolan-3-amine;hydrochloride

C8H18ClNO2S — CID 12643601

IUPACN-butyl-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCCCCNC1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C8H17NO2S.ClH/c1-2-3-5-9-8-4-6-12(10,11)7-8;/h8-9H,2-7H2,1H3;1H
InChIKeyDJGOZKYERQICPN-UHFFFAOYSA-N
MW227.76 g/mol
LogP0.99
Rot. Bonds4

About N-butyl-1,1-dioxothiolan-3-amine;hydrochloride

N-butyl-1,1-dioxothiolan-3-amine;hydrochloride (PubChem CID 12643601) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-butyl-1,1-dioxothiolan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-1,1-dioxothiolan-3-amine;hydrochloride
PubChem CID12643601
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-butyl-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCCCCNC1CCS(=O)(=O)C1.Cl
InChIInChI=1S/C8H17NO2S.ClH/c1-2-3-5-9-8-4-6-12(10,11)7-8;/h8-9H,2-7H2,1H3;1H
InChIKeyDJGOZKYERQICPN-UHFFFAOYSA-N
XLogP0.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclopentylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 16247866
3-(Ethylamino)tetrahydrothiophene 1,1-dioxide
CID 2772117
Cambridge id 5232381
CID 2835677
3-((2-Aminoethyl)amino)tetrahydrothiophene 1,1-dioxide dihydrochloride
CID 16300317
N-butyl-1,1-dioxothiolan-3-amine
CID 2831159
3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 16187048
N-cyclohexyltetrahydrothiophen-3-amine 1,1-dioxide
CID 3152340
3-({2-[Bis(propan-2-yl)amino]ethyl}amino)-1lambda6-thiolane-1,1-dione dihydrochloride
CID 16247645
(2R)-2-(methanesulfonylmethyl)pyrrolidine
CID 23401765
Tetrahydro-N-methylthiophen-3-amine 1,1-dioxide
CID 2736805
3-(Methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 2770817
N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-dioxothiolan-3-amine;hydrochloride?
The IUPAC name of N-butyl-1,1-dioxothiolan-3-amine;hydrochloride (CID 12643601) is N-butyl-1,1-dioxothiolan-3-amine;hydrochloride.
What is the SMILES notation for N-butyl-1,1-dioxothiolan-3-amine;hydrochloride?
The canonical SMILES for N-butyl-1,1-dioxothiolan-3-amine;hydrochloride is CCCCNC1CCS(=O)(=O)C1.Cl.
What is the InChIKey of N-butyl-1,1-dioxothiolan-3-amine;hydrochloride?
The InChIKey is DJGOZKYERQICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.ClH/c1-2-3-5-9-8-4-6-12(10,11)7-8;/h8-9H,2-7H2,1H3;1H.
What are the key properties of N-butyl-1,1-dioxothiolan-3-amine;hydrochloride?
N-butyl-1,1-dioxothiolan-3-amine;hydrochloride has a molecular weight of 227.76 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-dioxothiolan-3-amine;hydrochloride is sourced from PubChem (CID 12643601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).