1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene

C18H26Cl2S — CID 59545405

IUPAC1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene
SMILESCC1CCC(CCCCSCc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H26Cl2S/c1-14-8-10-15(11-9-14)5-2-3-12-21-13-16-17(19)6-4-7-18(16)20/h4,6-7,14-15H,2-3,5,8-13H2,1H3
InChIKeyADLGCFFYRZMERU-UHFFFAOYSA-N
MW345.38 g/mol
LogP7.22
Rot. Bonds7

About 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene

1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene (PubChem CID 59545405) has the molecular formula C18H26Cl2S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene
PubChem CID59545405
Molecular FormulaC18H26Cl2S
Molecular Weight345.38 g/mol
Exact Mass344.11
IUPAC Name1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene
SMILESCC1CCC(CCCCSCc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H26Cl2S/c1-14-8-10-15(11-9-14)5-2-3-12-21-13-16-17(19)6-4-7-18(16)20/h4,6-7,14-15H,2-3,5,8-13H2,1H3
InChIKeyADLGCFFYRZMERU-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.38
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene?
The IUPAC name of 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene (CID 59545405) is 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene is CC1CCC(CCCCSCc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene?
The InChIKey is ADLGCFFYRZMERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2S/c1-14-8-10-15(11-9-14)5-2-3-12-21-13-16-17(19)6-4-7-18(16)20/h4,6-7,14-15H,2-3,5,8-13H2,1H3.
What are the key properties of 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene?
1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene has a molecular weight of 345.38 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[4-(4-methylcyclohexyl)butylsulfanylmethyl]benzene is sourced from PubChem (CID 59545405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).