(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine

C11H14ClNO2S — CID 40618468

IUPAC(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-2-9(6-10)7-13-11-4-5-16(14,15)8-11/h1-3,6,11,13H,4-5,7-8H2/t11-/m0/s1
InChIKeyHQVWWFTXVGIJNO-NSHDSACASA-N
MW259.76 g/mol
LogP1.62
Rot. Bonds3

About (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 40618468) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID40618468
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C11H14ClNO2S/c12-10-3-1-2-9(6-10)7-13-11-4-5-16(14,15)8-11/h1-3,6,11,13H,4-5,7-8H2/t11-/m0/s1
InChIKeyHQVWWFTXVGIJNO-NSHDSACASA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 42278713
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]cyclopropanamine
CID 65125309
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 40618468) is (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CC[C@H](NCc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is HQVWWFTXVGIJNO-NSHDSACASA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-10-3-1-2-9(6-10)7-13-11-4-5-16(14,15)8-11/h1-3,6,11,13H,4-5,7-8H2/t11-/m0/s1.
What are the key properties of (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 259.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 40618468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).