3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane

C15H27ClN2O3S2 — CID 177035473

IUPAC3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane
SMILESC=S(=O)(NC=O)c1csc(Cl)c1.CC.CC(=O)C(N)CC(C)C
InChIInChI=1S/C7H15NO.C6H6ClNO2S2.C2H6/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)5-2-6(7)11-3-5;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);1-2H3
InChIKeyAKYSKNAYTJUFPS-UHFFFAOYSA-N
MW382.98 g/mol
LogP3.11
Rot. Bonds6

About 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane

3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane (PubChem CID 177035473) has the molecular formula C15H27ClN2O3S2 and a molecular weight of 382.98 g/mol. Its IUPAC name is 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane.

Molecular Properties

Compound Name3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane
PubChem CID177035473
Molecular FormulaC15H27ClN2O3S2
Molecular Weight382.98 g/mol
Exact Mass382.12
IUPAC Name3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane
SMILESC=S(=O)(NC=O)c1csc(Cl)c1.CC.CC(=O)C(N)CC(C)C
InChIInChI=1S/C7H15NO.C6H6ClNO2S2.C2H6/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)5-2-6(7)11-3-5;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);1-2H3
InChIKeyAKYSKNAYTJUFPS-UHFFFAOYSA-N
XLogP3.11
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.98
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
CID 177035634
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035504
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
(3R)-3-amino-5-methylhept-6-en-2-one
CID 142093532
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804
2-amino-4-methyl-1-(5-methylthiophen-3-yl)pentan-1-one
CID 116553665
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride
CID 56924245
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
CID 177035694
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399
N-[[(2S)-2-amino-4-methylpentanoyl]amino]formamide
CID 170202980

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane?
The IUPAC name of 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane (CID 177035473) is 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane.
What is the SMILES notation for 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane?
The canonical SMILES for 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane is C=S(=O)(NC=O)c1csc(Cl)c1.CC.CC(=O)C(N)CC(C)C.
What is the InChIKey of 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane?
The InChIKey is AKYSKNAYTJUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C6H6ClNO2S2.C2H6/c1-5(2)4-7(8)6(3)9;1-12(10,8-4-9)5-2-6(7)11-3-5;1-2/h5,7H,4,8H2,1-3H3;2-4H,1H2,(H,8,9,10);1-2H3.
What are the key properties of 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane?
3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane has a molecular weight of 382.98 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylhexan-2-one;N-[(5-chlorothiophen-3-yl)-methylidene-oxo-λ6-sulfanyl]formamide;ethane is sourced from PubChem (CID 177035473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).