N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine

C10H14ClNO3S — CID 63922314

IUPACN-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(Cl)o2)C1
InChIInChI=1S/C10H14ClNO3S/c11-10-4-3-9(15-10)6-12-8-2-1-5-16(13,14)7-8/h3-4,8,12H,1-2,5-7H2
InChIKeyBODAKFZWLDVUBV-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.60
Rot. Bonds3

About N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine

N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63922314) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID63922314
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(Cl)o2)C1
InChIInChI=1S/C10H14ClNO3S/c11-10-4-3-9(15-10)6-12-8-2-1-5-16(13,14)7-8/h3-4,8,12H,1-2,5-7H2
InChIKeyBODAKFZWLDVUBV-UHFFFAOYSA-N
XLogP1.60
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 42278713
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
3-[[(1,1-dioxothian-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103251395
N-[(5-chlorofuran-2-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671447
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
CID 66416465

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine (CID 63922314) is N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2ccc(Cl)o2)C1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is BODAKFZWLDVUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c11-10-4-3-9(15-10)6-12-8-2-1-5-16(13,14)7-8/h3-4,8,12H,1-2,5-7H2.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine?
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 263.75 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).