12-thiophen-3-yldodecane-1-thiol

C16H28S2 — CID 71363861

IUPAC12-thiophen-3-yldodecane-1-thiol
SMILESSCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C16H28S2/c17-13-10-8-6-4-2-1-3-5-7-9-11-16-12-14-18-15-16/h12,14-15,17H,1-11,13H2
InChIKeyJKFKBWXRFWMSAQ-UHFFFAOYSA-N
MW284.53 g/mol
LogP6.12
Rot. Bonds12

About 12-thiophen-3-yldodecane-1-thiol

12-thiophen-3-yldodecane-1-thiol (PubChem CID 71363861) has the molecular formula C16H28S2 and a molecular weight of 284.53 g/mol. Its IUPAC name is 12-thiophen-3-yldodecane-1-thiol.

Molecular Properties

Compound Name12-thiophen-3-yldodecane-1-thiol
PubChem CID71363861
Molecular FormulaC16H28S2
Molecular Weight284.53 g/mol
Exact Mass284.16
IUPAC Name12-thiophen-3-yldodecane-1-thiol
SMILESSCCCCCCCCCCCCc1ccsc1
InChIInChI=1S/C16H28S2/c17-13-10-8-6-4-2-1-3-5-7-9-11-16-12-14-18-15-16/h12,14-15,17H,1-11,13H2
InChIKeyJKFKBWXRFWMSAQ-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.53
LogP ≤ 56.12
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

3-(6-bromohexyl)thiophene
CID 11447992
12-thiophen-3-yldodecan-1-ol
CID 67533520
3-heptylthiophene;3-hexylthiophene
CID 159152668
4-thiophen-3-ylbutan-1-ol
CID 54222621
3-hexadec-15-enylthiophene
CID 139794200
3-(6,6-dimethylheptyl)thiophene
CID 174801737
5-[4-(5-sulfanylpentyl)phenyl]pentane-1-thiol
CID 91071669
6-thiophen-3-ylhexanoic acid
CID 24722734
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
5-thiophen-3-ylpentanal
CID 15807672
3-heptylthiophene;oxaldehyde
CID 175169306
8-thiophen-3-yloctane-1-sulfonic acid
CID 87451833

Frequently Asked Questions

What is the IUPAC name of 12-thiophen-3-yldodecane-1-thiol?
The IUPAC name of 12-thiophen-3-yldodecane-1-thiol (CID 71363861) is 12-thiophen-3-yldodecane-1-thiol.
What is the SMILES notation for 12-thiophen-3-yldodecane-1-thiol?
The canonical SMILES for 12-thiophen-3-yldodecane-1-thiol is SCCCCCCCCCCCCc1ccsc1.
What is the InChIKey of 12-thiophen-3-yldodecane-1-thiol?
The InChIKey is JKFKBWXRFWMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S2/c17-13-10-8-6-4-2-1-3-5-7-9-11-16-12-14-18-15-16/h12,14-15,17H,1-11,13H2.
What are the key properties of 12-thiophen-3-yldodecane-1-thiol?
12-thiophen-3-yldodecane-1-thiol has a molecular weight of 284.53 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-3-yldodecane-1-thiol is sourced from PubChem (CID 71363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).