1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one

C19H21NO3S2 — CID 126477958

IUPAC1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H21NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h4-5,8-12,14,18H,1-3,6-7,13H2
InChIKeyKBILHYCIOMGPCI-UHFFFAOYSA-N
MW375.52 g/mol
LogP6.03
Rot. Bonds7

About 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one

1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one (PubChem CID 126477958) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one
PubChem CID126477958
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C19H21NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h4-5,8-12,14,18H,1-3,6-7,13H2
InChIKeyKBILHYCIOMGPCI-UHFFFAOYSA-N
XLogP6.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-ethylthiophen-2-yl)sulfanyl-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 2827155
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 82215983
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(3-nitrophenyl)-thiophen-2-ylmethanamine
CID 22215325
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
N-[(1R,2R)-2-hydroxycyclohexyl]-2-(3-nitrophenyl)propanamide
CID 106592126

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one (CID 126477958) is 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one is O=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one?
The InChIKey is KBILHYCIOMGPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h4-5,8-12,14,18H,1-3,6-7,13H2.
What are the key properties of 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one?
1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one has a molecular weight of 375.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-nitrophenyl)-3-thiophen-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 126477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).