4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride

C9H14ClNO4S — CID 18558678

IUPAC4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride
SMILESCl.O=S1(=O)CC(O)C(NCc2ccco2)C1
InChIInChI=1S/C9H13NO4S.ClH/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7;/h1-3,8-11H,4-6H2;1H
InChIKeyXZBBCQDPBXVNKT-UHFFFAOYSA-N
MW267.73 g/mol
LogP-0.05
Rot. Bonds3

About 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride

4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride (PubChem CID 18558678) has the molecular formula C9H14ClNO4S and a molecular weight of 267.73 g/mol. Its IUPAC name is 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride.

Molecular Properties

Compound Name4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride
PubChem CID18558678
Molecular FormulaC9H14ClNO4S
Molecular Weight267.73 g/mol
Exact Mass267.03
IUPAC Name4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride
SMILESCl.O=S1(=O)CC(O)C(NCc2ccco2)C1
InChIInChI=1S/C9H13NO4S.ClH/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7;/h1-3,8-11H,4-6H2;1H
InChIKeyXZBBCQDPBXVNKT-UHFFFAOYSA-N
XLogP-0.05
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-[2-(furan-2-yl)ethylamino]-1,1-dioxothiolan-3-ol
CID 42344850
N-[(3S,4R)-4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-yl]benzamide
CID 1415423
4-(1,2-oxazol-5-ylmethylamino)-1,1-dioxothiolan-3-ol
CID 106418044
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
cis-(1S,2R)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51556928
cis-(1R,2S)-2-(furan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 51440657
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
N-(furan-2-ylmethyl)-2,3-dimethylcyclopentan-1-amine
CID 64908204
cis-(1S,2R)-2-N-(furan-2-ylmethyl)cyclohexane-1,2-diamine
CID 124676095
2-[(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)acetamide
CID 108996316
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride?
The IUPAC name of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride (CID 18558678) is 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride.
What is the SMILES notation for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride?
The canonical SMILES for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride is Cl.O=S1(=O)CC(O)C(NCc2ccco2)C1.
What is the InChIKey of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride?
The InChIKey is XZBBCQDPBXVNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S.ClH/c11-9-6-15(12,13)5-8(9)10-4-7-2-1-3-14-7;/h1-3,8-11H,4-6H2;1H.
What are the key properties of 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride?
4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride has a molecular weight of 267.73 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-ol;hydrochloride is sourced from PubChem (CID 18558678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).