1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene

C12H16ClNO2S — CID 107747493

IUPAC1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
SMILESCC(C)CCSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-9(2)5-6-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOVSUTHWMHPHPQK-UHFFFAOYSA-N
MW273.78 g/mol
LogP4.53
Rot. Bonds6

About 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene

1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene (PubChem CID 107747493) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
PubChem CID107747493
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
SMILESCC(C)CCSCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c1-9(2)5-6-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOVSUTHWMHPHPQK-UHFFFAOYSA-N
XLogP4.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene?
The IUPAC name of 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene (CID 107747493) is 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene is CC(C)CCSCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene?
The InChIKey is OVSUTHWMHPHPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-9(2)5-6-17-8-10-7-11(14(15)16)3-4-12(10)13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene?
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene has a molecular weight of 273.78 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene is sourced from PubChem (CID 107747493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).