2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane

C22H30S — CID 170210781

IUPAC2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane
SMILESCc1ccc2ccccc2c1C#CS(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H30S/c1-16(2)23(17(3)4,18(5)6)15-14-21-19(7)12-13-20-10-8-9-11-22(20)21/h8-13,16-18H,1-7H3
InChIKeyIYCRAHUOCUMJPR-UHFFFAOYSA-N
MW326.55 g/mol
LogP6.49
Rot. Bonds3

About 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane

2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane (PubChem CID 170210781) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane
PubChem CID170210781
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane
SMILESCc1ccc2ccccc2c1C#CS(C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H30S/c1-16(2)23(17(3)4,18(5)6)15-14-21-19(7)12-13-20-10-8-9-11-22(20)21/h8-13,16-18H,1-7H3
InChIKeyIYCRAHUOCUMJPR-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(2-methylnaphthalen-1-yl)ethynyl]naphthalene
CID 15355669
tri(propan-2-yl)-prop-1-ynyl-λ4-sulfane;tri(propan-2-yl)-[2-(2,3,13-trimethylpentacen-6-yl)ethynyl]-λ4-sulfane
CID 143324806
4,4,5,5-tetramethyl-2-[2-(2-methylnaphthalen-1-yl)ethynyl]-1,3,2-dioxaborolane
CID 169050089
1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene
CID 169049974
1,2-dimethylnaphthalene;hydrobromide
CID 174429192
1,2-dimethylnaphthalene;ethane
CID 90922397
ethane;2-methyl-1-propan-2-ylnaphthalene
CID 144871891
1,2-dimethylnaphthalene;ethane;propane
CID 90958253
2-methyl-1-propan-2-ylsulfinylnaphthalene
CID 15653775
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
2,3-dimethyl-1-(2-methylnaphthalen-1-yl)butan-1-ol
CID 81432516
1-(2-methylnaphthalen-1-yl)propan-1-ol
CID 80502673

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane?
The IUPAC name of 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane (CID 170210781) is 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane.
What is the SMILES notation for 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane?
The canonical SMILES for 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane is Cc1ccc2ccccc2c1C#CS(C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane?
The InChIKey is IYCRAHUOCUMJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-16(2)23(17(3)4,18(5)6)15-14-21-19(7)12-13-20-10-8-9-11-22(20)21/h8-13,16-18H,1-7H3.
What are the key properties of 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane?
2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane has a molecular weight of 326.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 170210781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).