3,5-diethynylbenzenethiol

C10H6S — CID 87439439

IUPAC3,5-diethynylbenzenethiol
SMILESC#Cc1cc(S)cc(C#C)c1
InChIInChI=1S/C10H6S/c1-3-8-5-9(4-2)7-10(11)6-8/h1-2,5-7,11H
InChIKeyNTFXLDKBCFALPH-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.94
Rot. Bonds

About 3,5-diethynylbenzenethiol

3,5-diethynylbenzenethiol (PubChem CID 87439439) has the molecular formula C10H6S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3,5-diethynylbenzenethiol.

Molecular Properties

Compound Name3,5-diethynylbenzenethiol
PubChem CID87439439
Molecular FormulaC10H6S
Molecular Weight158.22 g/mol
Exact Mass158.02
IUPAC Name3,5-diethynylbenzenethiol
SMILESC#Cc1cc(S)cc(C#C)c1
InChIInChI=1S/C10H6S/c1-3-8-5-9(4-2)7-10(11)6-8/h1-2,5-7,11H
InChIKeyNTFXLDKBCFALPH-UHFFFAOYSA-N
XLogP1.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethynylpyridine-3-thiol
CID 74892547
1,3-diethynyl-5-methylbenzene
CID 45079326
2,4,6-triethynylpyridine
CID 154634969
1-ethynyl-3,5-difluorobenzene;hydrobromide
CID 175321669
2-chloro-5-ethynyl-1,3-difluorobenzene
CID 139677428
1-ethynyl-3-ethynylbenzene
CID 102097172
3-[2-[3,5-bis[2-(5-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]-5-ethynylpyridine
CID 143762177
2-(3-tert-butyl-5-ethynylphenyl)ethynyl-tri(propan-2-yl)silane
CID 11099840
4-ethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
CID 170074103
2,4,6-triethynyl-N-methylaniline
CID 87452039
4,9-diethynyl-31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaene
CID 170074140
5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene
CID 151290666

Frequently Asked Questions

What is the IUPAC name of 3,5-diethynylbenzenethiol?
The IUPAC name of 3,5-diethynylbenzenethiol (CID 87439439) is 3,5-diethynylbenzenethiol.
What is the SMILES notation for 3,5-diethynylbenzenethiol?
The canonical SMILES for 3,5-diethynylbenzenethiol is C#Cc1cc(S)cc(C#C)c1.
What is the InChIKey of 3,5-diethynylbenzenethiol?
The InChIKey is NTFXLDKBCFALPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6S/c1-3-8-5-9(4-2)7-10(11)6-8/h1-2,5-7,11H.
What are the key properties of 3,5-diethynylbenzenethiol?
3,5-diethynylbenzenethiol has a molecular weight of 158.22 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethynylbenzenethiol is sourced from PubChem (CID 87439439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).