1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol

C12H17NO3S2 — CID 112623510

IUPAC1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(SC2CCCCC2)s1
InChIInChI=1S/C12H17NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h7-9,14H,2-6H2,1H3
InChIKeyDBBUMOJCJCQBTO-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.13
Rot. Bonds4

About 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol

1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol (PubChem CID 112623510) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
PubChem CID112623510
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(SC2CCCCC2)s1
InChIInChI=1S/C12H17NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h7-9,14H,2-6H2,1H3
InChIKeyDBBUMOJCJCQBTO-UHFFFAOYSA-N
XLogP4.13
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
(1S)-1-[5-(2-ethylazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 104690595
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The IUPAC name of 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol (CID 112623510) is 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol.
What is the SMILES notation for 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The canonical SMILES for 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol is CC(O)c1cc([N+](=O)[O-])c(SC2CCCCC2)s1.
What is the InChIKey of 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol?
The InChIKey is DBBUMOJCJCQBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8(14)11-7-10(13(15)16)12(18-11)17-9-5-3-2-4-6-9/h7-9,14H,2-6H2,1H3.
What are the key properties of 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol?
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol has a molecular weight of 287.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol is sourced from PubChem (CID 112623510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).