1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene

C12H14ClNO2S — CID 121011332

IUPAC1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene
SMILESO=[N+]([O-])C1(Sc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C12H14ClNO2S/c13-10-4-6-11(7-5-10)17-12(14(15)16)8-2-1-3-9-12/h4-7H,1-3,8-9H2
InChIKeyBLICWQSDURTTDY-UHFFFAOYSA-N
MW271.77 g/mol
LogP4.37
Rot. Bonds3

About 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene

1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene (PubChem CID 121011332) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene
PubChem CID121011332
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene
SMILESO=[N+]([O-])C1(Sc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C12H14ClNO2S/c13-10-4-6-11(7-5-10)17-12(14(15)16)8-2-1-3-9-12/h4-7H,1-3,8-9H2
InChIKeyBLICWQSDURTTDY-UHFFFAOYSA-N
XLogP4.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene?
The IUPAC name of 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene (CID 121011332) is 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene is O=[N+]([O-])C1(Sc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene?
The InChIKey is BLICWQSDURTTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-10-4-6-11(7-5-10)17-12(14(15)16)8-2-1-3-9-12/h4-7H,1-3,8-9H2.
What are the key properties of 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene?
1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene has a molecular weight of 271.77 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene is sourced from PubChem (CID 121011332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).