1-methylsulfanyl-2-pentylsulfanylbenzene

C12H18S2 — CID 91655922

IUPAC1-methylsulfanyl-2-pentylsulfanylbenzene
SMILESCCCCCSc1ccccc1SC
InChIInChI=1S/C12H18S2/c1-3-4-7-10-14-12-9-6-5-8-11(12)13-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyKVIDFJDQBXBMND-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.69
Rot. Bonds6

About 1-methylsulfanyl-2-pentylsulfanylbenzene

1-methylsulfanyl-2-pentylsulfanylbenzene (PubChem CID 91655922) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1-methylsulfanyl-2-pentylsulfanylbenzene.

Molecular Properties

Compound Name1-methylsulfanyl-2-pentylsulfanylbenzene
PubChem CID91655922
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name1-methylsulfanyl-2-pentylsulfanylbenzene
SMILESCCCCCSc1ccccc1SC
InChIInChI=1S/C12H18S2/c1-3-4-7-10-14-12-9-6-5-8-11(12)13-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyKVIDFJDQBXBMND-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyl-2-pentylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-methyl-2-undecylsulfanylbenzene
CID 173415196
2-tetracosylsulfanylphenol
CID 139712021
1-bromo-2-pentylsulfanylbenzene
CID 91658468
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 154692254
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
1-(2-fluoro-6-pentylsulfanylphenyl)ethanamine
CID 107750658
nickel;octylsulfanylbenzene
CID 157277722
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
3-dodecylsulfanyl-2-methylaniline
CID 79128711

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-pentylsulfanylbenzene?
The IUPAC name of 1-methylsulfanyl-2-pentylsulfanylbenzene (CID 91655922) is 1-methylsulfanyl-2-pentylsulfanylbenzene.
What is the SMILES notation for 1-methylsulfanyl-2-pentylsulfanylbenzene?
The canonical SMILES for 1-methylsulfanyl-2-pentylsulfanylbenzene is CCCCCSc1ccccc1SC.
What is the InChIKey of 1-methylsulfanyl-2-pentylsulfanylbenzene?
The InChIKey is KVIDFJDQBXBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-3-4-7-10-14-12-9-6-5-8-11(12)13-2/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of 1-methylsulfanyl-2-pentylsulfanylbenzene?
1-methylsulfanyl-2-pentylsulfanylbenzene has a molecular weight of 226.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-pentylsulfanylbenzene is sourced from PubChem (CID 91655922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).