9-(3-methylphenyl)sulfanylnonane-1-thiol

C16H26S2 — CID 105344760

IUPAC9-(3-methylphenyl)sulfanylnonane-1-thiol
SMILESCc1cccc(SCCCCCCCCCS)c1
InChIInChI=1S/C16H26S2/c1-15-10-9-11-16(14-15)18-13-8-6-4-2-3-5-7-12-17/h9-11,14,17H,2-8,12-13H2,1H3
InChIKeyIFCJIYGOFSKENT-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.75
Rot. Bonds10

About 9-(3-methylphenyl)sulfanylnonane-1-thiol

9-(3-methylphenyl)sulfanylnonane-1-thiol (PubChem CID 105344760) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 9-(3-methylphenyl)sulfanylnonane-1-thiol.

Molecular Properties

Compound Name9-(3-methylphenyl)sulfanylnonane-1-thiol
PubChem CID105344760
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name9-(3-methylphenyl)sulfanylnonane-1-thiol
SMILESCc1cccc(SCCCCCCCCCS)c1
InChIInChI=1S/C16H26S2/c1-15-10-9-11-16(14-15)18-13-8-6-4-2-3-5-7-12-17/h9-11,14,17H,2-8,12-13H2,1H3
InChIKeyIFCJIYGOFSKENT-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64806442
4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
CID 55091999
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
N-ethyl-5-(3-methylphenyl)sulfanylpentan-2-amine
CID 64628101
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790
2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074199
2-[2-(3-methylphenyl)sulfanylethoxy]ethanol
CID 61244346

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylphenyl)sulfanylnonane-1-thiol?
The IUPAC name of 9-(3-methylphenyl)sulfanylnonane-1-thiol (CID 105344760) is 9-(3-methylphenyl)sulfanylnonane-1-thiol.
What is the SMILES notation for 9-(3-methylphenyl)sulfanylnonane-1-thiol?
The canonical SMILES for 9-(3-methylphenyl)sulfanylnonane-1-thiol is Cc1cccc(SCCCCCCCCCS)c1.
What is the InChIKey of 9-(3-methylphenyl)sulfanylnonane-1-thiol?
The InChIKey is IFCJIYGOFSKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-15-10-9-11-16(14-15)18-13-8-6-4-2-3-5-7-12-17/h9-11,14,17H,2-8,12-13H2,1H3.
What are the key properties of 9-(3-methylphenyl)sulfanylnonane-1-thiol?
9-(3-methylphenyl)sulfanylnonane-1-thiol has a molecular weight of 282.52 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylphenyl)sulfanylnonane-1-thiol is sourced from PubChem (CID 105344760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).