butylsulfanylmethylbenzene

C11H16S — CID 10397407

IUPACbutylsulfanylmethylbenzene
SMILESCCCCSCc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyBTNRQGYYIMWJRV-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.72
Rot. Bonds5

About butylsulfanylmethylbenzene

butylsulfanylmethylbenzene (PubChem CID 10397407) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is butylsulfanylmethylbenzene.

Molecular Properties

Compound Namebutylsulfanylmethylbenzene
PubChem CID10397407
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Namebutylsulfanylmethylbenzene
SMILESCCCCSCc1ccccc1
InChIInChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyBTNRQGYYIMWJRV-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.72
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 butylsulfanylmethylbenzene?
The IUPAC name of butylsulfanylmethylbenzene (CID 10397407) is butylsulfanylmethylbenzene.
What is the SMILES notation for butylsulfanylmethylbenzene?
The canonical SMILES for butylsulfanylmethylbenzene is CCCCSCc1ccccc1.
What is the InChIKey of butylsulfanylmethylbenzene?
The InChIKey is BTNRQGYYIMWJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of butylsulfanylmethylbenzene?
butylsulfanylmethylbenzene has a molecular weight of 180.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylmethylbenzene is sourced from PubChem (CID 10397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).