1-methyl-4-pentylbenzene;sulfuryl dichloride

C12H18Cl2O2S — CID 174918567

IUPAC1-methyl-4-pentylbenzene;sulfuryl dichloride
SMILESCCCCCc1ccc(C)cc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C12H18.Cl2O2S/c1-3-4-5-6-12-9-7-11(2)8-10-12;1-5(2,3)4/h7-10H,3-6H2,1-2H3;
InChIKeyUDWLLNJQSMDCMH-UHFFFAOYSA-N
MW297.25 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-4-pentylbenzene;sulfuryl dichloride

1-methyl-4-pentylbenzene;sulfuryl dichloride (PubChem CID 174918567) has the molecular formula C12H18Cl2O2S and a molecular weight of 297.25 g/mol. Its IUPAC name is 1-methyl-4-pentylbenzene;sulfuryl dichloride.

Molecular Properties

Compound Name1-methyl-4-pentylbenzene;sulfuryl dichloride
PubChem CID174918567
Molecular FormulaC12H18Cl2O2S
Molecular Weight297.25 g/mol
Exact Mass296.04
IUPAC Name1-methyl-4-pentylbenzene;sulfuryl dichloride
SMILESCCCCCc1ccc(C)cc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C12H18.Cl2O2S/c1-3-4-5-6-12-9-7-11(2)8-10-12;1-5(2,3)4/h7-10H,3-6H2,1-2H3;
InChIKeyUDWLLNJQSMDCMH-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-octylbenzene
CID 11052746
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1,4-diethylbenzene;bis(1-ethyl-4-methylbenzene);1-ethyl-4-propylbenzene;bis(1-methyl-4-pentylbenzene);1,4-xylene
CID 165022765
1-hexyl-4-methylbenzene;toluene
CID 173071388
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
cyclopropane;1-ethyl-4-methylbenzene;1-methyl-4-pentylbenzene
CID 161488125
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentylbenzene;sulfuryl dichloride?
The IUPAC name of 1-methyl-4-pentylbenzene;sulfuryl dichloride (CID 174918567) is 1-methyl-4-pentylbenzene;sulfuryl dichloride.
What is the SMILES notation for 1-methyl-4-pentylbenzene;sulfuryl dichloride?
The canonical SMILES for 1-methyl-4-pentylbenzene;sulfuryl dichloride is CCCCCc1ccc(C)cc1.O=S(=O)(Cl)Cl.
What is the InChIKey of 1-methyl-4-pentylbenzene;sulfuryl dichloride?
The InChIKey is UDWLLNJQSMDCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.Cl2O2S/c1-3-4-5-6-12-9-7-11(2)8-10-12;1-5(2,3)4/h7-10H,3-6H2,1-2H3;.
What are the key properties of 1-methyl-4-pentylbenzene;sulfuryl dichloride?
1-methyl-4-pentylbenzene;sulfuryl dichloride has a molecular weight of 297.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentylbenzene;sulfuryl dichloride is sourced from PubChem (CID 174918567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).