3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol

C10H9NO2S — CID 169487001

IUPAC3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
SMILESCc1ccc(C#CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3
InChIKeyDPKDRPUTLOPRCS-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.18
Rot. Bonds1

About 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol

3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol (PubChem CID 169487001) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
PubChem CID169487001
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
SMILESCc1ccc(C#CCS)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3
InChIKeyDPKDRPUTLOPRCS-UHFFFAOYSA-N
XLogP2.18
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169486968
3-(4,5-difluoro-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487212
1,4-dimethyl-2-nitrobenzene
CID 20849377
3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-yne-1-thiol
CID 169487426
N,N-dimethyl-3-(5-methyl-2-nitrophenyl)prop-2-yn-1-amine
CID 58478624
4-methyl-2-nitrophenolate
CID 6989903
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
sodium 4-methyl-2-nitrophenolate
CID 12989561
CID 89213889
CID 89213889
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486893

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol (CID 169487001) is 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol is Cc1ccc(C#CCS)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol?
The InChIKey is DPKDRPUTLOPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3.
What are the key properties of 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol?
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol has a molecular weight of 207.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).