2-(disulfanyl)-N-pentylaniline

C11H17NS2 — CID 87877480

IUPAC2-(disulfanyl)-N-pentylaniline
SMILESCCCCCNc1ccccc1SS
InChIInChI=1S/C11H17NS2/c1-2-3-6-9-12-10-7-4-5-8-11(10)14-13/h4-5,7-8,12-13H,2-3,6,9H2,1H3
InChIKeyPDZFNNADCYVCQN-UHFFFAOYSA-N
MW227.40 g/mol
LogP4.23
Rot. Bonds6

About 2-(disulfanyl)-N-pentylaniline

2-(disulfanyl)-N-pentylaniline (PubChem CID 87877480) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2-(disulfanyl)-N-pentylaniline.

Molecular Properties

Compound Name2-(disulfanyl)-N-pentylaniline
PubChem CID87877480
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name2-(disulfanyl)-N-pentylaniline
SMILESCCCCCNc1ccccc1SS
InChIInChI=1S/C11H17NS2/c1-2-3-6-9-12-10-7-4-5-8-11(10)14-13/h4-5,7-8,12-13H,2-3,6,9H2,1H3
InChIKeyPDZFNNADCYVCQN-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
N-heptyl-2-methylsulfanylaniline
CID 43683418
2-ethylsulfanyl-N-pentylaniline
CID 60935079
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
N-pentyl-2-propan-2-ylaniline
CID 29268175
2-(hexadecylamino)phenol
CID 154256819
N-nonylnaphthalen-1-amine
CID 63488249
N-icosylnaphthalen-1-amine
CID 53260207
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748
[2-(hexadecylamino)phenyl]-trimethylazanium
CID 21226594
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
N-decyl-2-(4-methylpentan-2-yl)aniline
CID 150856214

Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)-N-pentylaniline?
The IUPAC name of 2-(disulfanyl)-N-pentylaniline (CID 87877480) is 2-(disulfanyl)-N-pentylaniline.
What is the SMILES notation for 2-(disulfanyl)-N-pentylaniline?
The canonical SMILES for 2-(disulfanyl)-N-pentylaniline is CCCCCNc1ccccc1SS.
What is the InChIKey of 2-(disulfanyl)-N-pentylaniline?
The InChIKey is PDZFNNADCYVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-2-3-6-9-12-10-7-4-5-8-11(10)14-13/h4-5,7-8,12-13H,2-3,6,9H2,1H3.
What are the key properties of 2-(disulfanyl)-N-pentylaniline?
2-(disulfanyl)-N-pentylaniline has a molecular weight of 227.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-N-pentylaniline is sourced from PubChem (CID 87877480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).