4-pentylsulfanylbenzenethiol

C11H16S2 — CID 69215525

IUPAC4-pentylsulfanylbenzenethiol
SMILESCCCCCSc1ccc(S)cc1
InChIInChI=1S/C11H16S2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeySVLDWYJZJUQCMV-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.26
Rot. Bonds5

About 4-pentylsulfanylbenzenethiol

4-pentylsulfanylbenzenethiol (PubChem CID 69215525) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 4-pentylsulfanylbenzenethiol.

Molecular Properties

Compound Name4-pentylsulfanylbenzenethiol
PubChem CID69215525
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name4-pentylsulfanylbenzenethiol
SMILESCCCCCSc1ccc(S)cc1
InChIInChI=1S/C11H16S2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3
InChIKeySVLDWYJZJUQCMV-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.26
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

4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288
7-octadecylsulfanylphenanthrene-2-thiol
CID 167002416
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-butylsulfanyl-4-propylbenzene
CID 139386547
nickel;octylsulfanylbenzene
CID 157277722
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
2-(4-pentylsulfanylphenyl)guanidine
CID 3012598
4-octadecylsulfanylpyridine
CID 177449547

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfanylbenzenethiol?
The IUPAC name of 4-pentylsulfanylbenzenethiol (CID 69215525) is 4-pentylsulfanylbenzenethiol.
What is the SMILES notation for 4-pentylsulfanylbenzenethiol?
The canonical SMILES for 4-pentylsulfanylbenzenethiol is CCCCCSc1ccc(S)cc1.
What is the InChIKey of 4-pentylsulfanylbenzenethiol?
The InChIKey is SVLDWYJZJUQCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 4-pentylsulfanylbenzenethiol?
4-pentylsulfanylbenzenethiol has a molecular weight of 212.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanylbenzenethiol is sourced from PubChem (CID 69215525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).