(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol

C15H21NO3S — CID 63834972

IUPAC(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
SMILESCC1CCCC(Sc2ccc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21NO3S/c1-10-4-3-5-13(8-10)20-15-7-6-12(11(2)17)9-14(15)16(18)19/h6-7,9-11,13,17H,3-5,8H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyTUWFDWFLFLZWPT-AKJDGMEZSA-N
MW295.40 g/mol
LogP4.32
Rot. Bonds4

About (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol

(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol (PubChem CID 63834972) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
PubChem CID63834972
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
SMILESCC1CCCC(Sc2ccc([C@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H21NO3S/c1-10-4-3-5-13(8-10)20-15-7-6-12(11(2)17)9-14(15)16(18)19/h6-7,9-11,13,17H,3-5,8H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyTUWFDWFLFLZWPT-AKJDGMEZSA-N
XLogP4.32
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol (CID 63834972) is (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol is CC1CCCC(Sc2ccc([C@H](C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol?
The InChIKey is TUWFDWFLFLZWPT-AKJDGMEZSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-4-3-5-13(8-10)20-15-7-6-12(11(2)17)9-14(15)16(18)19/h6-7,9-11,13,17H,3-5,8H2,1-2H3/t10?,11-,13?/m0/s1.
What are the key properties of (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol?
(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol has a molecular weight of 295.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol is sourced from PubChem (CID 63834972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).