1-butyl-2-(disulfanyl)benzene

C10H14S2 — CID 88545056

IUPAC1-butyl-2-(disulfanyl)benzene
SMILESCCCCc1ccccc1SS
InChIInChI=1S/C10H14S2/c1-2-3-6-9-7-4-5-8-10(9)12-11/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyVNOLZKXGQJFQRT-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.97
Rot. Bonds4

About 1-butyl-2-(disulfanyl)benzene

1-butyl-2-(disulfanyl)benzene (PubChem CID 88545056) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is 1-butyl-2-(disulfanyl)benzene.

Molecular Properties

Compound Name1-butyl-2-(disulfanyl)benzene
PubChem CID88545056
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Name1-butyl-2-(disulfanyl)benzene
SMILESCCCCc1ccccc1SS
InChIInChI=1S/C10H14S2/c1-2-3-6-9-7-4-5-8-10(9)12-11/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyVNOLZKXGQJFQRT-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-propan-2-ylsulfanylbenzene
CID 142056517
(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
CID 159940559
CID 159940559
2-butylbenzenethiol;trihydrofluoride
CID 173024842
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
1-octyl-2-phenylsulfanylbenzene
CID 174593627
(2-butylphenyl)sulfanylurea
CID 21150914
methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
CID 174984210
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(disulfanyl)benzene?
The IUPAC name of 1-butyl-2-(disulfanyl)benzene (CID 88545056) is 1-butyl-2-(disulfanyl)benzene.
What is the SMILES notation for 1-butyl-2-(disulfanyl)benzene?
The canonical SMILES for 1-butyl-2-(disulfanyl)benzene is CCCCc1ccccc1SS.
What is the InChIKey of 1-butyl-2-(disulfanyl)benzene?
The InChIKey is VNOLZKXGQJFQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S2/c1-2-3-6-9-7-4-5-8-10(9)12-11/h4-5,7-8,11H,2-3,6H2,1H3.
What are the key properties of 1-butyl-2-(disulfanyl)benzene?
1-butyl-2-(disulfanyl)benzene has a molecular weight of 198.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(disulfanyl)benzene is sourced from PubChem (CID 88545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).